Omeprazole-Model.json

{
  "Version": 77,
  "Individuals": [
    {
      "Name": "European Male for DDI - 2C19 and CYP2C9 adapted",
      "Seed": 345424277,
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              "Name": "t1/2 (liver)",
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      ],
      "Description": "Version 1.1"
    },
    {
      "Name": "Japanese - 2C19 and 2C9 adapted",
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                {
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                {
                  "Name": "BloodCells",
                  "Value": 3.9102564103E-05
                },
                {
                  "Name": "Plasma",
                  "Value": 3.9102564103E-05
                },
                {
                  "Name": "Bone",
                  "Value": 4.8717948718E-05
                },
                {
                  "Name": "Brain",
                  "Value": 3.9743589744E-05
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                {
                  "Name": "Gonads",
                  "Value": 0.0011923076923
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                {
                  "Name": "Heart",
                  "Value": 0.0026602564103
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                {
                  "Name": "Kidney",
                  "Value": 5.7051282051E-05
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                {
                  "Name": "Periportal",
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                },
                {
                  "Name": "Pericentral",
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                {
                  "Name": "Lung",
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                {
                  "Name": "Muscle",
                  "Value": 0.00020833333333
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                {
                  "Name": "Pancreas",
                  "Value": 0.1474358974
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                {
                  "Name": "Spleen",
                  "Value": 0.00037115384615
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                {
                  "Name": "Stomach",
                  "Value": 0.0775641026
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                {
                  "Name": "SmallIntestine",
                  "Value": 0.2544871795
                },
                {
                  "Name": "LargeIntestine",
                  "Value": 0.00010384615385
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                {
                  "Name": "Duodenum",
                  "Value": 0.2544871795
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                {
                  "Name": "UpperJejunum",
                  "Value": 0.2544871795
                },
                {
                  "Name": "LowerJejunum",
                  "Value": 0.2544871795
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                {
                  "Name": "UpperIleum",
                  "Value": 0.2544871795
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                {
                  "Name": "LowerIleum",
                  "Value": 0.2544871795
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                {
                  "Name": "ColonAscendens",
                  "Value": 0.00010384615385
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                {
                  "Name": "ColonTransversum",
                  "Value": 0.00010384615385
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                {
                  "Name": "ColonDescendens",
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                {
                  "Name": "ColonSigmoid",
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              ],
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                {
                  "Name": "Reference concentration",
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                  "Unit": "µmol/l"
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                {
                  "Name": "t1/2 (liver)",
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                {
                  "Name": "t1/2 (intestine)",
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              ]
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            {
              "Name": "CYP3A5",
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              "IntracellularVascularEndoLocation": "Endosomal",
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                {
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                {
                  "Name": "Lung",
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                {
                  "Name": "SmallIntestine",
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                  "Name": "Duodenum",
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                {
                  "Name": "UpperJejunum",
                  "Value": 0.5379310345
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                {
                  "Name": "LowerJejunum",
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                {
                  "Name": "UpperIleum",
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                {
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              ],
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                "Name": "CYP3A5"
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                {
                  "Name": "Reference concentration",
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                {
                  "Name": "t1/2 (liver)",
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                  "Name": "t1/2 (intestine)",
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              ]
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            {
              "Name": "CYP2C9",
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                {
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                {
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                {
                  "Name": "Periportal",
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                {
                  "Name": "Lung",
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                {
                  "Name": "SmallIntestine",
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                {
                  "Name": "Duodenum",
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                {
                  "Name": "UpperJejunum",
                  "Value": 0.1199553358
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                {
                  "Name": "LowerJejunum",
                  "Value": 0.1199553358
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                {
                  "Name": "UpperIleum",
                  "Value": 0.1199553358
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                {
                  "Name": "LowerIleum",
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              ],
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                "Name": "CYP2C9"
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                {
                  "Name": "Reference concentration",
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                {
                  "Name": "t1/2 (liver)",
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                {
                  "Name": "t1/2 (intestine)",
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            {
              "Name": "CYP1A2",
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                {
                  "Name": "Kidney",
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                {
                  "Name": "Periportal",
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                {
                  "Name": "Pericentral",
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                },
                {
                  "Name": "Lung",
                  "Value": 2.4947589099E-05
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              ],
              "Ontogeny": {
                "Name": "CYP1A2"
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              "Parameters": [
                {
                  "Name": "Reference concentration",
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                  "Unit": "µmol/l"
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                {
                  "Name": "t1/2 (liver)",
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                {
                  "Name": "t1/2 (intestine)",
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            {
              "Name": "ABCB1",
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                  "Name": "Bone",
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                {
                  "Name": "Brain",
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                {
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                {
                  "Name": "Heart",
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                {
                  "Name": "Kidney",
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                {
                  "Name": "Periportal",
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                  "Value": 0.2702702703
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                {
                  "Name": "Pericentral",
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                  "Value": 0.2702702703
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                {
                  "Name": "Lung",
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                {
                  "Name": "Muscle",
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                {
                  "Name": "Pancreas",
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                {
                  "Name": "Spleen",
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                  "Value": 0.1047003525
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                {
                  "Name": "Stomach",
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                {
                  "Name": "SmallIntestine",
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                  "Value": 0.3960047004
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                {
                  "Name": "LargeIntestine",
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                  "Value": 0.1562867215
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                {
                  "Name": "Duodenum",
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                  "Value": 0.3960047004
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                {
                  "Name": "UpperJejunum",
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                  "Value": 0.3960047004
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                {
                  "Name": "LowerJejunum",
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                  "Value": 0.3960047004
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                {
                  "Name": "UpperIleum",
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                  "Value": 0.3960047004
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                {
                  "Name": "LowerIleum",
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                  "Value": 0.3960047004
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                {
                  "Name": "ColonAscendens",
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                  "Value": 0.1562867215
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                {
                  "Name": "ColonTransversum",
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                  "Value": 0.1562867215
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                {
                  "Name": "ColonDescendens",
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                  "Value": 0.1562867215
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                {
                  "Name": "ColonSigmoid",
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                  "Value": 0.1562867215
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              ],
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                {
                  "Name": "Reference concentration",
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                  "Unit": "µmol/l"
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                {
                  "Name": "t1/2 (liver)",
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                {
                  "Name": "t1/2 (intestine)",
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              ]
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            {
              "Name": "OATP1B1",
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                {
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                {
                  "Name": "Gonads",
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                {
                  "Name": "Heart",
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                {
                  "Name": "Periportal",
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                  "Value": 1.0
                },
                {
                  "Name": "Pericentral",
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                },
                {
                  "Name": "Lung",
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                  "Value": 4.0079365079E-05
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                {
                  "Name": "Muscle",
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                  "Value": 0.00064682539683
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              ],
              "Parameters": [
                {
                  "Name": "Reference concentration",
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                  "Unit": "µmol/l"
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                {
                  "Name": "t1/2 (liver)",
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                {
                  "Name": "t1/2 (intestine)",
                  "Value": 23.0,
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              ]
            },
            {
              "Name": "CYP2C19",
              "Type": "Enzyme",
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              "TissueLocation": "Intracellular",
              "IntracellularVascularEndoLocation": "Endosomal",
              "Expression": [
                {
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                {
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                {
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                {
                  "Name": "Periportal",
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                {
                  "Name": "Pericentral",
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                },
                {
                  "Name": "Lung",
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                {
                  "Name": "SmallIntestine",
                  "Value": 0.014529148
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                {
                  "Name": "Duodenum",
                  "Value": 0.016875
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                {
                  "Name": "UpperJejunum",
                  "Value": 0.0132244898
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                {
                  "Name": "LowerJejunum",
                  "Value": 0.0132244898
                },
                {
                  "Name": "UpperIleum",
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                {
                  "Name": "LowerIleum",
                  "Value": 0.0139655172
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              ],
              "Ontogeny": {
                "Name": "CYP2C19"
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              "Parameters": [
                {
                  "Name": "Reference concentration",
                  "Value": 0.76,
                  "Unit": "µmol/l"
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                {
                  "Name": "t1/2 (liver)",
                  "Value": 26.0,
                  "Unit": "h"
                },
                {
                  "Name": "t1/2 (intestine)",
                  "Value": 23.0,
                  "Unit": "h"
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              ]
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          ],
          "Description": "Version 1.1"
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      },
      "AdvancedParameters": [
        {
          "Name": "CYP3A4|Reference concentration",
          "Seed": 8009156,
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            {
              "Name": "Mean",
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              "Unit": "µmol/l"
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            {
              "Name": "Deviation",
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          ]
        },
        {
          "Name": "CYP3A4|t1/2 (liver)",
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              "Name": "Mean",
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              "Unit": "h"
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            {
              "Name": "Deviation",
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          ]
        },
        {
          "Name": "CYP3A4|t1/2 (intestine)",
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              "Name": "Mean",
              "Value": 23.0,
              "Unit": "h"
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            {
              "Name": "Deviation",
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              "Unit": "h"
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          ]
        },
        {
          "Name": "CYP3A5|Reference concentration",
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              "Value": 0.04,
              "Unit": "µmol/l"
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            {
              "Name": "Deviation",
              "Value": 0.0,
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          ]
        },
        {
          "Name": "CYP3A5|t1/2 (liver)",
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              "Name": "Mean",
              "Value": 36.0,
              "Unit": "h"
            },
            {
              "Name": "Deviation",
              "Value": 0.0,
              "Unit": "h"
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          ]
        },
        {
          "Name": "CYP2C9|Reference concentration",
          "Seed": 8009234,
          "DistributionType": "Normal",
          "Parameters": [
            {
              "Name": "Mean",
              "Value": 3.84,
              "Unit": "µmol/l"
            },
            {
              "Name": "Deviation",
              "Value": 0.0,
              "Unit": "µmol/l"
            }
          ]
        },
        {
          "Name": "CYP2C9|t1/2 (liver)",
          "Seed": 8009250,
          "DistributionType": "Normal",
          "Parameters": [
            {
              "Name": "Mean",
              "Value": 104.0,
              "Unit": "h"
            },
            {
              "Name": "Deviation",
              "Value": 0.0,
              "Unit": "h"
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          ]
        },
        {
          "Name": "CYP1A2|Reference concentration",
          "Seed": 8009265,
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          "Parameters": [
            {
              "Name": "Mean",
              "Value": 1.8,
              "Unit": "µmol/l"
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            {
              "Name": "Deviation",
              "Value": 0.0,
              "Unit": "µmol/l"
            }
          ]
        },
        {
          "Name": "CYP1A2|t1/2 (liver)",
          "Seed": 8009281,
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          "Parameters": [
            {
              "Name": "Mean",
              "Value": 39.0,
              "Unit": "h"
            },
            {
              "Name": "Deviation",
              "Value": 24.0,
              "Unit": "h"
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          ]
        },
        {
          "Name": "CYP2C19|Reference concentration",
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          "Parameters": [
            {
              "Name": "Mean",
              "Value": 0.76,
              "Unit": "µmol/l"
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            {
              "Name": "Deviation",
              "Value": 0.0,
              "Unit": "µmol/l"
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          ]
        },
        {
          "Name": "CYP2C19|t1/2 (liver)",
          "Seed": 8009312,
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          "Parameters": [
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              "Name": "Mean",
              "Value": 26.0,
              "Unit": "h"
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            {
              "Name": "Deviation",
              "Value": 0.0,
              "Unit": "h"
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          ]
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      ]
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  ],
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    {
      "Name": "Esomeprazole",
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      "PlasmaProteinBindingPartner": "Albumin",
      "Lipophilicity": [
        {
          "Name": "LogP fit",
          "Parameters": [
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              "Name": "Lipophilicity",
              "Value": 1.6835584938,
              "Unit": "Log Units",
              "ValueOrigin": {
                "Source": "ParameterIdentification",
                "Method": "ParameterIdentification"
              }
            }
          ]
        }
      ],
      "FractionUnbound": [
        {
          "Name": "Fu DrugBank",
          "Species": "Human",
          "Parameters": [
            {
              "Name": "Fraction unbound (plasma, reference value)",
              "Value": 0.03,
              "ValueOrigin": {
                "Source": "Database",
                "Description": "DrugBank DB00338"
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            }
          ]
        }
      ],
      "Solubility": [
        {
          "Name": "Measurement",
          "Parameters": [
            {
              "Name": "Solubility at reference pH",
              "Value": 0.359,
              "Unit": "mg/ml",
              "ValueOrigin": {
                "Source": "Database",
                "Description": "DrugBank DB00338"
              }
            },
            {
              "Name": "Reference pH",
              "Value": 7.0,
              "ValueOrigin": {
                "Source": "Database",
                "Description": "DrugBank DB00338"
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            }
          ]
        }
      ],
      "IntestinalPermeability": [
        {
          "Name": "Fit",
          "Parameters": [
            {
              "Name": "Specific intestinal permeability (transcellular)",
              "Value": 9.79E-05,
              "Unit": "cm/min",
              "ValueOrigin": {
                "Source": "ParameterIdentification",
                "Method": "ParameterIdentification"
              }
            }
          ]
        }
      ],
      "PkaTypes": [
        {
          "Type": "Acid",
          "Pka": 9.29,
          "ValueOrigin": {
            "Source": "Database",
            "Description": "DrugBank DB00338"
          }
        },
        {
          "Type": "Base",
          "Pka": 4.77,
          "ValueOrigin": {
            "Source": "Database",
            "Description": "DrugBank DB00338"
          }
        }
      ],
      "Processes": [
        {
          "InternalName": "MetabolizationIntrinsic_FirstOrder",
          "DataSource": "2C19 Linear Fit",
          "Species": "Human",
          "Molecule": "CYP2C19",
          "Parameters": [
            {
              "Name": "Intrinsic clearance",
              "Value": 0.0,
              "Unit": "l/min"
            },
            {
              "Name": "Specific clearance",
              "Value": 13.98,
              "Unit": "1/min",
              "ValueOrigin": {
                "Source": "ParameterIdentification",
                "Method": "ParameterIdentification"
              }
            }
          ]
        },
        {
          "InternalName": "MetabolizationIntrinsic_FirstOrder",
          "DataSource": "3A4 Linear Fit",
          "Species": "Human",
          "Molecule": "CYP3A4",
          "Parameters": [
            {
              "Name": "Intrinsic clearance",
              "Value": 0.0,
              "Unit": "l/min"
            },
            {
              "Name": "Specific clearance",
              "Value": 0.3707655759,
              "Unit": "1/min",
              "ValueOrigin": {
                "Source": "ParameterIdentification",
                "Method": "ParameterIdentification"
              }
            }
          ]
        },
        {
          "InternalName": "KidneyClearance",
          "DataSource": "Wu2014 - Table1 - CLr",
          "Species": "Human",
          "Parameters": [
            {
              "Name": "Fraction unbound (experiment)",
              "Value": 0.05
            },
            {
              "Name": "Plasma clearance",
              "Value": 0.000507,
              "Unit": "l/h/kg",
              "ValueOrigin": {
                "Source": "Unknown",
                "Description": "0.037l/h/73kg"
              }
            }
          ]
        },
        {
          "InternalName": "CompetitiveInhibition",
          "DataSource": "Liu 2005 - Ki in vivo unbound",
          "Molecule": "CYP2C19",
          "Parameters": [
            {
              "Name": "Ki",
              "Value": 3.1,
              "Unit": "µmol/l",
              "ValueOrigin": {
                "Source": "Publication",
                "Description": "Liu 2005"
              }
            }
          ]
        },
        {
          "InternalName": "IrreversibleInhibition",
          "DataSource": "Wu2014 - Table1 - TDI",
          "Molecule": "CYP2C19",
          "Parameters": [
            {
              "Name": "kinact",
              "Value": 5.0,
              "Unit": "1/h",
              "ValueOrigin": {
                "Source": "Publication",
                "Description": "Wu 2014"
              }
            },
            {
              "Name": "K_kinact_half",
              "Value": 0.3,
              "Unit": "µmol/l"
            }
          ]
        }
      ],
      "CalculationMethods": [
        "Cellular partition coefficient method - Rodgers and Rowland",
        "Cellular permeability - PK-Sim Standard"
      ],
      "Parameters": [
        {
          "Name": "Molecular weight",
          "Value": 345.416,
          "Unit": "g/mol",
          "ValueOrigin": {
            "Source": "Database",
            "Description": "DrugBank DB00338"
          }
        }
      ]
    },
    {
      "Name": "R-omeprazole",
      "IsSmallMolecule": true,
      "PlasmaProteinBindingPartner": "Albumin",
      "Lipophilicity": [
        {
          "Name": "LogP fit",
          "Parameters": [
            {
              "Name": "Lipophilicity",
              "Value": 1.6835584938,
              "Unit": "Log Units",
              "ValueOrigin": {
                "Source": "Other",
                "Method": "Assumption",
                "Description": "Same as S-omeprazole"
              }
            }
          ]
        }
      ],
      "FractionUnbound": [
        {
          "Name": "Fu DrugBank",
          "Species": "Human",
          "Parameters": [
            {
              "Name": "Fraction unbound (plasma, reference value)",
              "Value": 0.04,
              "ValueOrigin": {
                "Source": "Publication",
                "Description": "Ogilvie 2011"
              }
            }
          ]
        }
      ],
      "Solubility": [
        {
          "Name": "Measurement",
          "Parameters": [
            {
              "Name": "Solubility at reference pH",
              "Value": 0.359,
              "Unit": "mg/ml",
              "ValueOrigin": {
                "Source": "Database",
                "Description": "DrugBank DB00338"
              }
            },
            {
              "Name": "Reference pH",
              "Value": 7.0,
              "ValueOrigin": {
                "Source": "Database",
                "Description": "DrugBank DB00338"
              }
            }
          ]
        }
      ],
      "IntestinalPermeability": [
        {
          "Name": "Fit",
          "Parameters": [
            {
              "Name": "Specific intestinal permeability (transcellular)",
              "Value": 9.79E-05,
              "Unit": "cm/min",
              "ValueOrigin": {
                "Source": "Other",
                "Method": "Assumption",
                "Description": "Assumend same as S-omeprazole"
              }
            }
          ]
        }
      ],
      "PkaTypes": [
        {
          "Type": "Acid",
          "Pka": 9.29,
          "ValueOrigin": {
            "Source": "Database",
            "Description": "DrugBank DB00338"
          }
        },
        {
          "Type": "Base",
          "Pka": 4.77,
          "ValueOrigin": {
            "Source": "Database",
            "Description": "DrugBank DB00338"
          }
        }
      ],
      "Processes": [
        {
          "InternalName": "MetabolizationIntrinsic_FirstOrder",
          "DataSource": "2C19 Linear Fit",
          "Species": "Human",
          "Molecule": "CYP2C19",
          "Parameters": [
            {
              "Name": "Intrinsic clearance",
              "Value": 0.0,
              "Unit": "l/min"
            },
            {
              "Name": "Specific clearance",
              "Value": 50.0,
              "Unit": "1/min",
              "ValueOrigin": {
                "Source": "ParameterIdentification",
                "Method": "ParameterIdentification",
                "Description": "Uppder bound lilmited"
              }
            }
          ]
        },
        {
          "InternalName": "MetabolizationIntrinsic_FirstOrder",
          "DataSource": "3A4 Linear Fit",
          "Species": "Human",
          "Molecule": "CYP3A4",
          "Parameters": [
            {
              "Name": "Intrinsic clearance",
              "Value": 0.0,
              "Unit": "l/min"
            },
            {
              "Name": "Specific clearance",
              "Value": 0.161397262,
              "Unit": "1/min",
              "ValueOrigin": {
                "Source": "ParameterIdentification",
                "Method": "ParameterIdentification"
              }
            }
          ]
        },
        {
          "InternalName": "KidneyClearance",
          "DataSource": "Wu2014 - Table1 - CLr",
          "Species": "Human",
          "Parameters": [
            {
              "Name": "Fraction unbound (experiment)",
              "Value": 0.03
            },
            {
              "Name": "Plasma clearance",
              "Value": 0.0,
              "Unit": "ml/min/kg"
            },
            {
              "Name": "Specific clearance",
              "Value": 0.0282095334,
              "Unit": "1/min",
              "ValueOrigin": {
                "Source": "Publication",
                "Description": "Wu 2014"
              }
            }
          ]
        },
        {
          "InternalName": "CompetitiveInhibition",
          "DataSource": "Liu 2005 - Ki in vivo unbound",
          "Molecule": "CYP2C19",
          "Parameters": [
            {
              "Name": "Ki",
              "Value": 5.3,
              "Unit": "µmol/l",
              "ValueOrigin": {
                "Source": "Publication",
                "Description": "Liu 2005"
              }
            }
          ]
        },
        {
          "InternalName": "IrreversibleInhibition",
          "DataSource": "Wu2014 - Table1 - TDI",
          "Molecule": "CYP2C19",
          "Parameters": [
            {
              "Name": "kinact",
              "Value": 4.0,
              "Unit": "1/h",
              "ValueOrigin": {
                "Source": "Publication",
                "Description": "Wu 2014"
              }
            },
            {
              "Name": "K_kinact_half",
              "Value": 1.6,
              "Unit": "µmol/l"
            }
          ]
        }
      ],
      "CalculationMethods": [
        "Cellular partition coefficient method - Rodgers and Rowland",
        "Cellular permeability - PK-Sim Standard"
      ],
      "Parameters": [
        {
          "Name": "Molecular weight",
          "Value": 345.416,
          "Unit": "g/mol",
          "ValueOrigin": {
            "Source": "Database",
            "Description": "DrugBank DB00338"
          }
        }
      ]
    },
    {
      "Name": "Omeprazole",
      "IsSmallMolecule": true,
      "PlasmaProteinBindingPartner": "Albumin",
      "Lipophilicity": [
        {
          "Name": "LogP fit",
          "Parameters": [
            {
              "Name": "Lipophilicity",
              "Value": 1.6835584938,
              "Unit": "Log Units",
              "ValueOrigin": {
                "Source": "ParameterIdentification",
                "Method": "ParameterIdentification"
              }
            }
          ]
        }
      ],
      "FractionUnbound": [
        {
          "Name": "Fu DrugBank",
          "Species": "Human",
          "Parameters": [
            {
              "Name": "Fraction unbound (plasma, reference value)",
              "Value": 0.03,
              "ValueOrigin": {
                "Source": "Database",
                "Description": "DrugBank DB00338"
              }
            }
          ]
        }
      ],
      "Solubility": [
        {
          "Name": "Measurement",
          "Parameters": [
            {
              "Name": "Solubility at reference pH",
              "Value": 0.359,
              "Unit": "mg/ml",
              "ValueOrigin": {
                "Source": "Database",
                "Description": "DrugBank DB00338"
              }
            },
            {
              "Name": "Reference pH",
              "Value": 7.0,
              "ValueOrigin": {
                "Source": "Database",
                "Description": "DrugBank DB00338"
              }
            }
          ]
        }
      ],
      "IntestinalPermeability": [
        {
          "Name": "Fit",
          "Parameters": [
            {
              "Name": "Specific intestinal permeability (transcellular)",
              "Value": 9.79E-05,
              "Unit": "cm/min",
              "ValueOrigin": {
                "Source": "ParameterIdentification",
                "Method": "ParameterIdentification"
              }
            }
          ]
        }
      ],
      "PkaTypes": [
        {
          "Type": "Acid",
          "Pka": 9.29,
          "ValueOrigin": {
            "Source": "Database",
            "Description": "DrugBank DB00338"
          }
        },
        {
          "Type": "Base",
          "Pka": 4.77,
          "ValueOrigin": {
            "Source": "Database",
            "Description": "DrugBank DB00338"
          }
        }
      ],
      "Processes": [
        {
          "InternalName": "MetabolizationIntrinsic_FirstOrder",
          "DataSource": "2C19 Linear Fit",
          "Species": "Human",
          "Molecule": "CYP2C19",
          "Parameters": [
            {
              "Name": "Intrinsic clearance",
              "Value": 0.0,
              "Unit": "l/min"
            },
            {
              "Name": "Specific clearance",
              "Value": 13.98,
              "Unit": "1/min",
              "ValueOrigin": {
                "Source": "ParameterIdentification",
                "Method": "ParameterIdentification"
              }
            }
          ]
        },
        {
          "InternalName": "MetabolizationIntrinsic_FirstOrder",
          "DataSource": "3A4 Linear Fit",
          "Species": "Human",
          "Molecule": "CYP3A4",
          "Parameters": [
            {
              "Name": "Intrinsic clearance",
              "Value": 0.0,
              "Unit": "l/min"
            },
            {
              "Name": "Specific clearance",
              "Value": 0.3707655759,
              "Unit": "1/min",
              "ValueOrigin": {
                "Source": "ParameterIdentification",
                "Method": "ParameterIdentification"
              }
            }
          ]
        },
        {
          "InternalName": "KidneyClearance",
          "DataSource": "Wu2014 - Table1 - CLr",
          "Species": "Human",
          "Parameters": [
            {
              "Name": "Fraction unbound (experiment)",
              "Value": 0.05
            },
            {
              "Name": "Plasma clearance",
              "Value": 0.000507,
              "Unit": "l/h/kg",
              "ValueOrigin": {
                "Source": "Unknown",
                "Description": "0.037l/h/73kg"
              }
            }
          ]
        },
        {
          "InternalName": "CompetitiveInhibition",
          "DataSource": "Liu 2005 - Ki in vivo unbound",
          "Molecule": "CYP2C19",
          "Parameters": [
            {
              "Name": "Ki",
              "Value": 3.1,
              "Unit": "µmol/l",
              "ValueOrigin": {
                "Source": "Publication",
                "Description": "Liu 2005"
              }
            }
          ]
        },
        {
          "InternalName": "IrreversibleInhibition",
          "DataSource": "Wu2014 - Table1 - TDI",
          "Molecule": "CYP2C19",
          "Parameters": [
            {
              "Name": "kinact",
              "Value": 5.0,
              "Unit": "1/h",
              "ValueOrigin": {
                "Source": "Publication",
                "Description": "Wu 2014"
              }
            },
            {
              "Name": "K_kinact_half",
              "Value": 0.3,
              "Unit": "µmol/l"
            }
          ]
        }
      ],
      "CalculationMethods": [
        "Cellular partition coefficient method - Rodgers and Rowland",
        "Cellular permeability - PK-Sim Standard"
      ],
      "Parameters": [
        {
          "Name": "Molecular weight",
          "Value": 345.416,
          "Unit": "g/mol",
          "ValueOrigin": {
            "Source": "Database",
            "Description": "DrugBank DB00338"
          }
        }
      ]
    }
  ],
  "Formulations": [
    {
      "Name": "Oral Solution",
      "FormulationType": "Formulation_Dissolved"
    },
    {
      "Name": "Omeprazole capsule",
      "FormulationType": "Formulation_Tablet_Weibull",
      "Parameters": [
        {
          "Name": "Dissolution time (50% dissolved)",
          "Value": 41.65,
          "Unit": "min",
          "ValueOrigin": {
            "Source": "ParameterIdentification",
            "Method": "ParameterIdentification"
          }
        },
        {
          "Name": "Lag time",
          "Value": 30.0,
          "Unit": "min",
          "ValueOrigin": {
            "Source": "Other",
            "Method": "Assumption",
            "Description": "Gastric emptying"
          }
        },
        {
          "Name": "Dissolution shape",
          "Value": 1.02,
          "ValueOrigin": {
            "Source": "ParameterIdentification",
            "Method": "ParameterIdentification"
          }
        },
        {
          "Name": "Use as suspension",
          "Value": 1.0
        }
      ]
    }
  ],
  "Protocols": [
    {
      "Name": "Esomeprazole 40 mg IV 30min infusion- 5d QD",
      "ApplicationType": "Intravenous",
      "DosingInterval": "DI_24",
      "Parameters": [
        {
          "Name": "Start time",
          "Value": 0.0,
          "Unit": "h"
        },
        {
          "Name": "InputDose",
          "Value": 40.0,
          "Unit": "mg"
        },
        {
          "Name": "Infusion time",
          "Value": 30.0,
          "Unit": "min"
        },
        {
          "Name": "End time",
          "Value": 5.0,
          "Unit": "day(s)",
          "ValueOrigin": {
            "Source": "Unknown"
          }
        }
      ]
    },
    {
      "Name": "Esomprazole 20 mg IV 30min infusion - 5d QD",
      "ApplicationType": "Intravenous",
      "DosingInterval": "DI_24",
      "Parameters": [
        {
          "Name": "Start time",
          "Value": 0.0,
          "Unit": "h"
        },
        {
          "Name": "InputDose",
          "Value": 20.0,
          "Unit": "mg"
        },
        {
          "Name": "Infusion time",
          "Value": 30.0,
          "Unit": "min"
        },
        {
          "Name": "End time",
          "Value": 120.0,
          "Unit": "h",
          "ValueOrigin": {
            "Source": "Unknown"
          }
        }
      ]
    },
    {
      "Name": "PO 40 mg QD 5d",
      "ApplicationType": "Oral",
      "DosingInterval": "DI_24",
      "Parameters": [
        {
          "Name": "Start time",
          "Value": 0.0,
          "Unit": "h"
        },
        {
          "Name": "InputDose",
          "Value": 40.0,
          "Unit": "mg"
        },
        {
          "Name": "Volume of water/body weight",
          "Value": 3.5,
          "Unit": "ml/kg"
        },
        {
          "Name": "End time",
          "Value": 120.0,
          "Unit": "h",
          "ValueOrigin": {
            "Source": "Unknown"
          }
        }
      ]
    },
    {
      "Name": "PO 20 mg !D 5d",
      "ApplicationType": "Oral",
      "DosingInterval": "DI_24",
      "Parameters": [
        {
          "Name": "Start time",
          "Value": 0.0,
          "Unit": "h"
        },
        {
          "Name": "InputDose",
          "Value": 20.0,
          "Unit": "mg"
        },
        {
          "Name": "Volume of water/body weight",
          "Value": 3.5,
          "Unit": "ml/kg"
        },
        {
          "Name": "End time",
          "Value": 144.0,
          "Unit": "h",
          "ValueOrigin": {
            "Source": "Unknown"
          }
        }
      ]
    },
    {
      "Name": "PO 40mg SD",
      "ApplicationType": "Oral",
      "DosingInterval": "Single",
      "Parameters": [
        {
          "Name": "Start time",
          "Value": 0.0,
          "Unit": "h"
        },
        {
          "Name": "InputDose",
          "Value": 40.0,
          "Unit": "mg"
        },
        {
          "Name": "Volume of water/body weight",
          "Value": 3.5,
          "Unit": "ml/kg"
        }
      ]
    },
    {
      "Name": "Esomeprazole 40mg IV bolus (30 min) + 8mg/h cnt inf",
      "DosingInterval": "Single",
      "Schemas": [
        {
          "Name": "Schema 1",
          "SchemaItems": [
            {
              "Name": "Schema Item 1",
              "ApplicationType": "Intravenous",
              "Parameters": [
                {
                  "Name": "Start time",
                  "Value": 0.0,
                  "Unit": "h"
                },
                {
                  "Name": "InputDose",
                  "Value": 40.0,
                  "Unit": "mg"
                },
                {
                  "Name": "Infusion time",
                  "Value": 30.0,
                  "Unit": "min"
                }
              ]
            },
            {
              "Name": "Schema Item 2",
              "ApplicationType": "Intravenous",
              "Parameters": [
                {
                  "Name": "Start time",
                  "Value": 0.5,
                  "Unit": "h"
                },
                {
                  "Name": "InputDose",
                  "Value": 188.0,
                  "Unit": "mg"
                },
                {
                  "Name": "Infusion time",
                  "Value": 23.5,
                  "Unit": "h"
                }
              ]
            }
          ]
        }
      ],
      "TimeUnit": "h"
    },
    {
      "Name": "Esomeprazole 80mg IV bolus (30min) + 4mg/h cnt inf",
      "DosingInterval": "Single",
      "Schemas": [
        {
          "Name": "Schema 1",
          "SchemaItems": [
            {
              "Name": "Schema Item 1",
              "ApplicationType": "Intravenous",
              "Parameters": [
                {
                  "Name": "Start time",
                  "Value": 0.0,
                  "Unit": "h"
                },
                {
                  "Name": "InputDose",
                  "Value": 80.0,
                  "Unit": "mg"
                },
                {
                  "Name": "Infusion time",
                  "Value": 30.0,
                  "Unit": "min"
                }
              ]
            },
            {
              "Name": "Schema Item 2",
              "ApplicationType": "Intravenous",
              "Parameters": [
                {
                  "Name": "Start time",
                  "Value": 0.5,
                  "Unit": "h"
                },
                {
                  "Name": "InputDose",
                  "Value": 94.0,
                  "Unit": "mg"
                },
                {
                  "Name": "Infusion time",
                  "Value": 23.5,
                  "Unit": "h"
                }
              ]
            }
          ]
        }
      ],
      "TimeUnit": "h"
    },
    {
      "Name": "Esomeprazole 80mg IV bolus (30min) + 8mg/h cnt inf",
      "DosingInterval": "Single",
      "Schemas": [
        {
          "Name": "Schema 1",
          "SchemaItems": [
            {
              "Name": "Schema Item 1",
              "ApplicationType": "Intravenous",
              "Parameters": [
                {
                  "Name": "Start time",
                  "Value": 0.0,
                  "Unit": "h"
                },
                {
                  "Name": "InputDose",
                  "Value": 80.0,
                  "Unit": "mg"
                },
                {
                  "Name": "Infusion time",
                  "Value": 30.0,
                  "Unit": "min"
                }
              ]
            },
            {
              "Name": "Schema Item 2",
              "ApplicationType": "Intravenous",
              "Parameters": [
                {
                  "Name": "Start time",
                  "Value": 0.5,
                  "Unit": "h"
                },
                {
                  "Name": "InputDose",
                  "Value": 188.0,
                  "Unit": "mg"
                },
                {
                  "Name": "Infusion time",
                  "Value": 23.5,
                  "Unit": "h"
                }
              ]
            }
          ]
        }
      ],
      "TimeUnit": "h"
    },
    {
      "Name": "Esomeprazole 120mg IV bolus (30min) + 8mg/h cnt inf",
      "DosingInterval": "Single",
      "Schemas": [
        {
          "Name": "Schema 1",
          "SchemaItems": [
            {
              "Name": "Schema Item 1",
              "ApplicationType": "Intravenous",
              "Parameters": [
                {
                  "Name": "Start time",
                  "Value": 0.0,
                  "Unit": "h"
                },
                {
                  "Name": "InputDose",
                  "Value": 120.0,
                  "Unit": "mg"
                },
                {
                  "Name": "Infusion time",
                  "Value": 30.0,
                  "Unit": "min"
                }
              ]
            },
            {
              "Name": "Schema Item 2",
              "ApplicationType": "Intravenous",
              "Parameters": [
                {
                  "Name": "Start time",
                  "Value": 0.5,
                  "Unit": "h"
                },
                {
                  "Name": "InputDose",
                  "Value": 188.0,
                  "Unit": "mg"
                },
                {
                  "Name": "Infusion time",
                  "Value": 23.5,
                  "Unit": "h"
                }
              ]
            }
          ]
        }
      ],
      "TimeUnit": "h"
    },
    {
      "Name": "Esomeprazole 120mg IV bolus(2h) + 8mg/h cnt inf",
      "DosingInterval": "Single",
      "Schemas": [
        {
          "Name": "Schema 1",
          "SchemaItems": [
            {
              "Name": "Schema Item 1",
              "ApplicationType": "Intravenous",
              "Parameters": [
                {
                  "Name": "Start time",
                  "Value": 0.0,
                  "Unit": "h"
                },
                {
                  "Name": "InputDose",
                  "Value": 120.0,
                  "Unit": "mg"
                },
                {
                  "Name": "Infusion time",
                  "Value": 2.0,
                  "Unit": "h"
                }
              ]
            },
            {
              "Name": "Schema Item 2",
              "ApplicationType": "Intravenous",
              "Parameters": [
                {
                  "Name": "Start time",
                  "Value": 2.0,
                  "Unit": "h"
                },
                {
                  "Name": "InputDose",
                  "Value": 176.0,
                  "Unit": "mg"
                },
                {
                  "Name": "Infusion time",
                  "Value": 22.0,
                  "Unit": "h"
                }
              ]
            }
          ]
        }
      ],
      "TimeUnit": "h"
    },
    {
      "Name": "PO 15mg QD 7d",
      "ApplicationType": "Oral",
      "DosingInterval": "DI_24",
      "Parameters": [
        {
          "Name": "Start time",
          "Value": 0.0,
          "Unit": "h"
        },
        {
          "Name": "InputDose",
          "Value": 15.0,
          "Unit": "mg"
        },
        {
          "Name": "Volume of water/body weight",
          "Value": 3.5,
          "Unit": "ml/kg"
        },
        {
          "Name": "End time",
          "Value": 168.0,
          "Unit": "h",
          "ValueOrigin": {
            "Source": "Unknown"
          }
        }
      ]
    },
    {
      "Name": "PO 60mg QD 7d",
      "ApplicationType": "Oral",
      "DosingInterval": "DI_24",
      "Parameters": [
        {
          "Name": "Start time",
          "Value": 0.0,
          "Unit": "h"
        },
        {
          "Name": "InputDose",
          "Value": 60.0,
          "Unit": "mg"
        },
        {
          "Name": "Volume of water/body weight",
          "Value": 3.5,
          "Unit": "ml/kg"
        },
        {
          "Name": "End time",
          "Value": 168.0,
          "Unit": "h",
          "ValueOrigin": {
            "Source": "Unknown"
          }
        }
      ]
    },
    {
      "Name": "PO 20 mg !D 5d_R-O",
      "ApplicationType": "Oral",
      "DosingInterval": "DI_24",
      "Parameters": [
        {
          "Name": "Start time",
          "Value": 0.0,
          "Unit": "h"
        },
        {
          "Name": "InputDose",
          "Value": 20.0,
          "Unit": "mg"
        },
        {
          "Name": "Volume of water/body weight",
          "Value": 3.5,
          "Unit": "ml/kg"
        },
        {
          "Name": "End time",
          "Value": 144.0,
          "Unit": "h",
          "ValueOrigin": {
            "Source": "Unknown"
          }
        }
      ]
    },
    {
      "Name": "PO 10mg QD 7d S",
      "ApplicationType": "Oral",
      "DosingInterval": "DI_24",
      "Parameters": [
        {
          "Name": "Start time",
          "Value": 0.0,
          "Unit": "h"
        },
        {
          "Name": "InputDose",
          "Value": 10.0,
          "Unit": "mg"
        },
        {
          "Name": "Volume of water/body weight",
          "Value": 3.5,
          "Unit": "ml/kg"
        },
        {
          "Name": "End time",
          "Value": 168.0,
          "Unit": "h",
          "ValueOrigin": {
            "Source": "Unknown"
          }
        }
      ]
    },
    {
      "Name": "PO 10mg QD 7d R",
      "ApplicationType": "Oral",
      "DosingInterval": "DI_24",
      "Parameters": [
        {
          "Name": "Start time",
          "Value": 0.0,
          "Unit": "h"
        },
        {
          "Name": "InputDose",
          "Value": 10.0,
          "Unit": "mg"
        },
        {
          "Name": "Volume of water/body weight",
          "Value": 3.5,
          "Unit": "ml/kg"
        },
        {
          "Name": "End time",
          "Value": 168.0,
          "Unit": "h",
          "ValueOrigin": {
            "Source": "Unknown"
          }
        }
      ],
      "Description": " "
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    {
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          "Value": 0.0,
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          "Unit": "mg"
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          "Unit": "min"
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    {
      "Name": "iv 40mg 10min R",
      "ApplicationType": "Intravenous",
      "DosingInterval": "Single",
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          "Name": "Start time",
          "Value": 0.0,
          "Unit": "h"
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        {
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          "Unit": "mg"
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        {
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          "Unit": "min"
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    },
    {
      "Name": "iv 5mg 5min R",
      "ApplicationType": "Intravenous",
      "DosingInterval": "Single",
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        {
          "Name": "Start time",
          "Value": 0.0,
          "Unit": "h"
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        {
          "Name": "InputDose",
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          "Unit": "mg"
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        {
          "Name": "Infusion time",
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          "Unit": "min"
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    {
      "Name": "iv 5mg 5min S",
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          "Unit": "mg"
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          "Unit": "min"
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      ]
    },
    {
      "Name": "iv 10mg 5min R",
      "ApplicationType": "Intravenous",
      "DosingInterval": "Single",
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        {
          "Name": "Start time",
          "Value": 0.0,
          "Unit": "h"
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        {
          "Name": "InputDose",
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          "Unit": "mg"
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        {
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    {
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          "Value": 0.0,
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        {
          "Name": "InputDose",
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          "Unit": "mg"
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        {
          "Name": "Infusion time",
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          "Unit": "min"
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      ]
    },
    {
      "Name": "PO 30mg QD 7d S",
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        {
          "Name": "Start time",
          "Value": 0.0,
          "Unit": "h"
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        {
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          "Unit": "mg"
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        {
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        {
          "Name": "End time",
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    {
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        {
          "Name": "End time",
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        }
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    },
    {
      "Name": "iv 20mg 10min R",
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        {
          "Name": "Start time",
          "Value": 0.0,
          "Unit": "h"
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        {
          "Name": "InputDose",
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      "Name": "iv 20mg 10min S",
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    {
      "Name": "PO 7.5mg QD 7d R",
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          "Value": 0.0,
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        {
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          "Unit": "mg"
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        {
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          "ValueOrigin": {
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      "Description": " "
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    {
      "Name": "PO 7.5mg QD 7d S",
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          "Name": "Start time",
          "Value": 0.0,
          "Unit": "h"
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        {
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          "Unit": "mg"
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        {
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        {
          "Name": "End time",
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          "Unit": "h",
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            "Source": "Unknown"
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        }
      ],
      "Description": " "
    },
    {
      "Name": "PO 40mg SD R",
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        {
          "Name": "Start time",
          "Value": 0.0,
          "Unit": "h"
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        {
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          "Unit": "mg"
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        {
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      ]
    },
    {
      "Name": "PO 20 mg SD 5d_R-O",
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        {
          "Name": "Schema 1",
          "SchemaItems": [
            {
              "Name": "Schema Item 1",
              "ApplicationType": "Oral",
              "FormulationKey": "Formulation",
              "Parameters": [
                {
                  "Name": "Start time",
                  "Value": 0.0,
                  "Unit": "h"
                },
                {
                  "Name": "InputDose",
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                  "Unit": "mg"
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                {
                  "Name": "Volume of water/body weight",
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          ],
          "Parameters": [
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              "Name": "Start time",
              "Value": 120.0,
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              "ValueOrigin": {
                "Source": "Unknown"
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            },
            {
              "Name": "NumberOfRepetitions",
              "Value": 1.0,
              "ValueOrigin": {
                "Source": "Unknown"
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          ]
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    {
      "Name": "PO 20 mg SD 5d",
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          "Name": "Schema 1",
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              "Name": "Schema Item 1",
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                {
                  "Name": "InputDose",
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          "Parameters": [
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              "Name": "Start time",
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              "Unit": "h",
              "ValueOrigin": {
                "Source": "Unknown"
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            {
              "Name": "NumberOfRepetitions",
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                "Source": "Unknown"
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      "Name": "Omeprazole Plasma (Peripheral Venous Blood)",
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              {
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                "Alias": "C_pls_skn",
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              {
                "Alias": "fQ_bon",
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              },
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              {
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              {
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                "Path": "Organism|Fat|Plasma|R-omeprazole|Concentration"
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              {
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          "MoleculeList": {
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            "MoleculeNamesToInclude": [
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          "Type": "Container"
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      ]
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      "Name": "E.2. Esomeprazole IV 40 mg - 5d QD (Hassan-Alin2000, Wilder-Smith2005)",
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          "Parameters": [
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              "Name": "Start time",
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              "Unit": "h"
            },
            {
              "Name": "End time",
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              "Unit": "h",
              "ValueOrigin": {
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            },
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              "Name": "Resolution",
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              "Unit": "pts/h"
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      "Parameters": [
        {
          "Path": "Applications|Esomeprazole 40 mg IV 30min infusion- 5d QD|Application_1|ProtocolSchemaItem|Infusion time",
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          "Unit": "min"
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          "Unit": "min"
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      "Compounds": [
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              "Name": "CYP3A4-3A4 Linear Fit",
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            {
              "MoleculeName": "AADAC"
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            {
              "MoleculeName": "CYP3A5"
            },
            {
              "MoleculeName": "CYP2C9"
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            {
              "MoleculeName": "CYP1A2"
            },
            {
              "Name": "CYP2C19-2C19 Linear Fit",
              "MoleculeName": "CYP2C19"
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            {
              "Name": "Renal Clearances-Wu2014 - Table1 - CLr",
              "SystemicProcessType": "Renal"
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          ],
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        },
        {
          "Name": "R-omeprazole",
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          ],
          "Processes": [
            {
              "Name": "CYP3A4-3A4 Linear Fit",
              "MoleculeName": "CYP3A4"
            },
            {
              "MoleculeName": "AADAC"
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            {
              "MoleculeName": "CYP3A5"
            },
            {
              "MoleculeName": "CYP2C9"
            },
            {
              "MoleculeName": "CYP1A2"
            },
            {
              "Name": "CYP2C19-2C19 Linear Fit",
              "MoleculeName": "CYP2C19"
            },
            {
              "Name": "Renal Clearances-Wu2014 - Table1 - CLr",
              "SystemicProcessType": "Renal"
            }
          ]
        }
      ],
      "ObserverSets": [
        {
          "Name": "Omeprazole Plasma (Peripheral Venous Blood)"
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      ],
      "HasResults": true,
      "IndividualAnalyses": [
        {
          "Axes": [
            {
              "Unit": "h",
              "Dimension": "Time",
              "Type": "X",
              "GridLines": false,
              "Visible": true,
              "DefaultColor": "#FFFFFF",
              "DefaultLineStyle": "None",
              "Scaling": "Linear",
              "NumberMode": "Normal"
            },
            {
              "Unit": "µmol/l",
              "Dimension": "Concentration (molar)",
              "Type": "Y",
              "GridLines": false,
              "Visible": true,
              "DefaultColor": "#FFFFFF",
              "DefaultLineStyle": "Solid",
              "Scaling": "Log",
              "NumberMode": "Normal"
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          ],
          "Curves": [
            {
              "Name": "S-omeprazole simulated",
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              "Y": "E.2. Esomeprazole IV 40 mg - 5d QD (Hassan-Alin2000, Wilder-Smith2005)|Organism|PeripheralVenousBlood|Esomeprazole|Plasma (Peripheral Venous Blood)",
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              }
            },
            {
              "Name": "Hassan-Alin2000.Esomeprazole.40mg.IV_30min_infusion",
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              "Y": "Hassan-Alin2000.Esomeprazole.40mg.IV_30min_infusion|ObservedData|Peripheral Venous Blood|Plasma|Esomeprazole|CentralMeasure",
              "CurveOptions": {
                "Color": "#008000",
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                "LineStyle": "None",
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            },
            {
              "Name": "Wilder-Smith2005.Esomeprazole.40mg.IV_30min_infusion_Day5",
              "X": "Wilder-Smith2005.Esomeprazole.40mg.IV_30min_infusion_Day5|Time",
              "Y": "Wilder-Smith2005.Esomeprazole.40mg.IV_30min_infusion_Day5|ObservedData|Peripheral Venous Blood|Plasma|Esomeprazole|CentralMeasure",
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            },
            {
              "Name": "Wilder-Smith2005.Esomeprazole.40mg.IV_30min_infusion_Day1",
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              "CurveOptions": {
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                "LegendIndex": 5,
                "LineStyle": "None",
                "Symbol": "Circle"
              }
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          ],
          "Name": "40 mg S-omeprazole iv infusion",
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          "OriginText": "Omeprazole\nE.2. Esomeprazole IV 40 mg - 5d QD (Hassan-Alin2000, Wilder-Smith2005)\n2020-05-11 18:52"
        }
      ],
      "Interactions": [
        {
          "Name": "CYP2C19-Wu2014 - Table1 - TDI",
          "MoleculeName": "CYP2C19",
          "CompoundName": "Esomeprazole"
        },
        {
          "Name": "CYP2C19-Wu2014 - Table1 - TDI",
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          "CompoundName": "R-omeprazole"
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      ]
    },
    {
      "Name": "E.1.Esomeprazole IV 20 mg - 5d QD (Hassan-Alin2000)",
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              "Name": "Start time",
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            },
            {
              "Name": "End time",
              "Value": 4.0,
              "Unit": "h",
              "ValueOrigin": {
                "Source": "Unknown"
              }
            },
            {
              "Name": "Resolution",
              "Value": 20.0,
              "Unit": "pts/h"
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          ]
        }
      ],
      "Parameters": [
        {
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          "Unit": "min"
        },
        {
          "Path": "Applications|Esomprazole 20 mg IV 30min infusion - 5d QD|Application_2|ProtocolSchemaItem|Infusion time",
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          "Unit": "min"
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        {
          "Path": "Applications|Esomprazole 20 mg IV 30min infusion - 5d QD|Application_3|ProtocolSchemaItem|Infusion time",
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          "Unit": "min"
        },
        {
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          "Unit": "min"
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        {
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          "Unit": "min"
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            {
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