Clarithromycin-Repaglinide-DDI.json

{
  "Version": 76,
  "Individuals": [
    {
      "Name": "Niemi 2001 - European (P-gp modified, CYP3A4 36 h)",
      "Seed": -1933834031,
      "OriginData": {
        "CalculationMethods": [
          "SurfaceAreaPlsInt_VAR1",
          "Body surface area - Mosteller"
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        "Species": "Human",
        "Population": "European_ICRP_2002",
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          "Value": 24.0,
          "Unit": "year(s)"
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        "Weight": {
          "Value": 67.4,
          "Unit": "kg"
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      },
      "Parameters": [
        {
          "Path": "Organism|Liver|EHC continuous fraction",
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          "ValueOrigin": {
            "Source": "Unknown"
          }
        }
      ],
      "Molecules": [
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          "TissueLocation": "Intracellular",
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            {
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          "Parameters": [
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              "Name": "t1/2 (liver)",
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                "Source": "Unknown"
              }
            }
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              "Name": "BloodCells",
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              "Name": "Reference concentration",
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              "ValueOrigin": {
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        {
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            {
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            {
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            {
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          ],
          "Parameters": [
            {
              "Name": "Reference concentration",
              "Value": 1.0,
              "Unit": "µmol/l",
              "ValueOrigin": {
                "Source": "Unknown"
              }
            }
          ]
        },
        {
          "Name": "CYP2C8",
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          "TissueLocation": "Intracellular",
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          "Expression": [
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            {
              "Name": "Periportal",
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            {
              "Name": "Pericentral",
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            {
              "Name": "Lung",
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            {
              "Name": "SmallIntestine",
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            {
              "Name": "Duodenum",
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            {
              "Name": "UpperJejunum",
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            {
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          "Ontogeny": {
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      ]
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  ],
  "Compounds": [
    {
      "Name": "Clarithromycin",
      "IsSmallMolecule": true,
      "PlasmaProteinBindingPartner": "Albumin",
      "Lipophilicity": [
        {
          "Name": "Measurement",
          "Parameters": [
            {
              "Name": "Lipophilicity",
              "Value": 2.3,
              "Unit": "Log Units"
            }
          ]
        }
      ],
      "FractionUnbound": [
        {
          "Name": "Measurement",
          "Species": "Human",
          "Parameters": [
            {
              "Name": "Fraction unbound (plasma, reference value)",
              "Value": 0.299
            }
          ]
        }
      ],
      "Solubility": [
        {
          "Name": "Measurement",
          "Parameters": [
            {
              "Name": "Solubility at reference pH",
              "Value": 12.17,
              "Unit": "mg/ml"
            },
            {
              "Name": "Reference pH",
              "Value": 2.4
            }
          ]
        }
      ],
      "IntestinalPermeability": [
        {
          "Name": "fit",
          "Parameters": [
            {
              "Name": "Specific intestinal permeability (transcellular)",
              "Value": 1.23E-06,
              "Unit": "dm/min"
            }
          ]
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      ],
      "PkaTypes": [
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          "Type": "Base",
          "Pka": 8.99,
          "ValueOrigin": {
            "Source": "Unknown"
          }
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      ],
      "Processes": [
        {
          "InternalName": "MetabolizationLiverMicrosomes_MM",
          "DataSource": "fit",
          "Molecule": "CYP3A4",
          "Parameters": [
            {
              "Name": "In vitro Vmax for liver microsomes",
              "Value": 0.0,
              "Unit": "pmol/min/mg mic. protein"
            },
            {
              "Name": "Km",
              "Value": 48.7,
              "Unit": "µmol/l"
            },
            {
              "Name": "kcat",
              "Value": 76.5,
              "Unit": "1/min",
              "ValueOrigin": {
                "Source": "Unknown"
              }
            }
          ]
        },
        {
          "InternalName": "KidneyClearance",
          "DataSource": "fitted",
          "Species": "Human",
          "Parameters": [
            {
              "Name": "Body weight",
              "Value": 71.5,
              "Unit": "kg",
              "ValueOrigin": {
                "Source": "Unknown"
              }
            },
            {
              "Name": "Blood flow rate (kidney)",
              "Value": 1.31,
              "Unit": "l/min",
              "ValueOrigin": {
                "Source": "Unknown"
              }
            },
            {
              "Name": "Fraction unbound (experiment)",
              "Value": 0.4
            },
            {
              "Name": "Plasma clearance",
              "Value": 1.75,
              "Unit": "ml/min/kg"
            }
          ]
        },
        {
          "InternalName": "CompetitiveInhibition",
          "DataSource": "Eberl (2007)",
          "Molecule": "ABCB1",
          "Parameters": [
            {
              "Name": "Ki",
              "Value": 4.1,
              "Unit": "µmol/l"
            }
          ]
        },
        {
          "InternalName": "IrreversibleInhibition",
          "DataSource": "fitted",
          "Molecule": "CYP3A4",
          "Parameters": [
            {
              "Name": "kinact",
              "Value": 0.04,
              "Unit": "1/min"
            },
            {
              "Name": "K_kinact_half",
              "Value": 6.04,
              "Unit": "µmol/l"
            }
          ]
        },
        {
          "InternalName": "CompetitiveInhibition",
          "DataSource": "Vermeer 2016",
          "Molecule": "OATP1B1",
          "Parameters": [
            {
              "Name": "Ki",
              "Value": 5.3,
              "Unit": "µmol/l"
            }
          ]
        },
        {
          "InternalName": "CompetitiveInhibition",
          "DataSource": "Vermeer 2016",
          "Molecule": "OATP1B3",
          "Parameters": [
            {
              "Name": "Ki",
              "Value": 14.0,
              "Unit": "µmol/l"
            }
          ]
        }
      ],
      "CalculationMethods": [
        "Cellular partition coefficient method - Rodgers and Rowland",
        "Cellular permeability - PK-Sim Standard"
      ],
      "Parameters": [
        {
          "Name": "Molecular weight",
          "Value": 747.9534,
          "Unit": "g/mol"
        }
      ]
    },
    {
      "Name": "Repaglinide",
      "IsSmallMolecule": true,
      "PlasmaProteinBindingPartner": "Albumin",
      "Lipophilicity": [
        {
          "Name": "Measurement",
          "Parameters": [
            {
              "Name": "Lipophilicity",
              "Value": 2.72,
              "Unit": "Log Units",
              "ValueOrigin": {
                "Source": "ParameterIdentification"
              }
            }
          ]
        }
      ],
      "FractionUnbound": [
        {
          "Name": "Measurement",
          "Species": "Human",
          "Parameters": [
            {
              "Name": "Fraction unbound (plasma, reference value)",
              "Value": 0.029,
              "ValueOrigin": {
                "Source": "ParameterIdentification"
              }
            }
          ]
        }
      ],
      "Solubility": [
        {
          "Name": "Seedher 2009",
          "Parameters": [
            {
              "Name": "Solubility at reference pH",
              "Value": 140.86,
              "Unit": "mg/l",
              "ValueOrigin": {
                "Source": "Publication"
              }
            },
            {
              "Name": "Reference pH",
              "Value": 7.4,
              "ValueOrigin": {
                "Source": "Publication"
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            }
          ]
        }
      ],
      "IntestinalPermeability": [
        {
          "Name": "Optimized",
          "Parameters": [
            {
              "Name": "Specific intestinal permeability (transcellular)",
              "Value": 2.02E-05,
              "Unit": "cm/min",
              "ValueOrigin": {
                "Source": "ParameterIdentification"
              }
            }
          ]
        }
      ],
      "Permeability": [
        {
          "Name": "Optimized",
          "Parameters": [
            {
              "Name": "Permeability",
              "Value": 0.04,
              "Unit": "cm/min",
              "ValueOrigin": {
                "Source": "ParameterIdentification"
              }
            }
          ]
        }
      ],
      "PkaTypes": [
        {
          "Type": "Acid",
          "Pka": 4.16,
          "ValueOrigin": {
            "Source": "Unknown"
          }
        },
        {
          "Type": "Base",
          "Pka": 6.01,
          "ValueOrigin": {
            "Source": "Unknown"
          }
        }
      ],
      "Processes": [
        {
          "InternalName": "MetabolizationSpecific_MM",
          "DataSource": "Kajosaari 2005",
          "Molecule": "CYP2C8",
          "Parameters": [
            {
              "Name": "Enzyme concentration",
              "Value": 1.0,
              "Unit": "µmol/l"
            },
            {
              "Name": "Vmax",
              "Value": 0.0,
              "Unit": "µmol/l/min"
            },
            {
              "Name": "Km",
              "Value": 2.8,
              "Unit": "µmol/l",
              "ValueOrigin": {
                "Source": "Publication"
              }
            },
            {
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