{
  "Version": 80,
  "ExpressionProfiles": [
    {
      "Type": "Enzyme",
      "Species": "Human",
      "Molecule": "CYP3A4",
      "Category": "Healthy",
      "Parameters": [
        {
          "Path": "CYP3A4|Reference concentration",
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          "Unit": "µmol/l"
        },
        {
          "Path": "CYP3A4|t1/2 (intestine)",
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          "Unit": "min"
        },
        {
          "Path": "CYP3A4|t1/2 (liver)",
          "Value": 36.0,
          "Unit": "h",
          "ValueOrigin": {
            "Source": "Unknown"
          }
        },
        {
          "Path": "Organism|Brain|Intracellular|CYP3A4|Relative expression",
          "Value": 0.0041682898325
        },
        {
          "Path": "Organism|Gonads|Intracellular|CYP3A4|Relative expression",
          "Value": 0.00078691079081
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        {
          "Path": "Organism|Kidney|Intracellular|CYP3A4|Relative expression",
          "Value": 0.0053603428126
        },
        {
          "Path": "Organism|Liver|Pericentral|Intracellular|CYP3A4|Relative expression",
          "Value": 1.0
        },
        {
          "Path": "Organism|Liver|Periportal|Intracellular|CYP3A4|Relative expression",
          "Value": 1.0
        },
        {
          "Path": "Organism|Lung|Intracellular|CYP3A4|Relative expression",
          "Value": 0.00042695753798
        },
        {
          "Path": "Organism|SmallIntestine|Intracellular|CYP3A4|Relative expression",
          "Value": 0.0727697702
        },
        {
          "Path": "Organism|SmallIntestine|Mucosa|Duodenum|Intracellular|CYP3A4|Relative expression",
          "Value": 0.0727697702
        },
        {
          "Path": "Organism|SmallIntestine|Mucosa|LowerIleum|Intracellular|CYP3A4|Relative expression",
          "Value": 0.0727697702
        },
        {
          "Path": "Organism|SmallIntestine|Mucosa|LowerJejunum|Intracellular|CYP3A4|Relative expression",
          "Value": 0.0727697702
        },
        {
          "Path": "Organism|SmallIntestine|Mucosa|UpperIleum|Intracellular|CYP3A4|Relative expression",
          "Value": 0.0727697702
        },
        {
          "Path": "Organism|SmallIntestine|Mucosa|UpperJejunum|Intracellular|CYP3A4|Relative expression",
          "Value": 0.0727697702
        }
      ],
      "Localization": "Intracellular, BloodCellsIntracellular, VascEndosome",
      "Ontogeny": {
        "Name": "CYP3A4"
      }
    }
  ],
  "Individuals": [
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      "Name": "Agarwala2003",
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      "OriginData": {
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          "Body surface area - Mosteller"
        ],
        "Species": "Human",
        "Population": "WhiteAmerican_NHANES_1997",
        "Gender": "MALE",
        "Age": {
          "Value": 30.0,
          "Unit": "year(s)"
        }
      },
      "ExpressionProfiles": [
        "CYP3A4|Human|Healthy"
      ]
    },
    {
      "Name": "Agarwala2005a",
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          "Body surface area - Mosteller"
        ],
        "Species": "Human",
        "Population": "MexicanAmericanWhite_NHANES_1997",
        "Gender": "MALE",
        "Age": {
          "Value": 26.0,
          "Unit": "year(s)"
        }
      },
      "ExpressionProfiles": [
        "CYP3A4|Human|Healthy"
      ]
    },
    {
      "Name": "Agarwala2005b",
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      "OriginData": {
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          "Body surface area - Mosteller"
        ],
        "Species": "Human",
        "Population": "WhiteAmerican_NHANES_1997",
        "Gender": "MALE",
        "Age": {
          "Value": 35.0,
          "Unit": "year(s)"
        }
      },
      "ExpressionProfiles": [
        "CYP3A4|Human|Healthy"
      ]
    },
    {
      "Name": "Martin2008",
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      "OriginData": {
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          "Body surface area - Mosteller"
        ],
        "Species": "Human",
        "Population": "WhiteAmerican_NHANES_1997",
        "Gender": "MALE",
        "Age": {
          "Value": 32.9,
          "Unit": "year(s)"
        },
        "Weight": {
          "Value": 87.6,
          "Unit": "kg"
        },
        "Height": {
          "Value": 172.8,
          "Unit": "cm"
        }
      },
      "ExpressionProfiles": [
        "CYP3A4|Human|Healthy"
      ]
    },
    {
      "Name": "Zhu2011",
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      "OriginData": {
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          "Body surface area - Mosteller"
        ],
        "Species": "Human",
        "Population": "WhiteAmerican_NHANES_1997",
        "Gender": "MALE",
        "Age": {
          "Value": 30.0,
          "Unit": "year(s)"
        }
      },
      "ExpressionProfiles": [
        "CYP3A4|Human|Healthy"
      ]
    },
    {
      "Name": "WhiteAmericanMale",
      "Seed": 174062452,
      "OriginData": {
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          "Body surface area - Mosteller"
        ],
        "Species": "Human",
        "Population": "WhiteAmerican_NHANES_1997",
        "Gender": "MALE",
        "Age": {
          "Value": 30.0,
          "Unit": "year(s)"
        }
      },
      "ExpressionProfiles": [
        "CYP3A4|Human|Healthy"
      ]
    },
    {
      "Name": "WhiteAmericanFemale",
      "Seed": 195774031,
      "OriginData": {
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          "SurfaceAreaPlsInt_VAR1",
          "Body surface area - Mosteller"
        ],
        "Species": "Human",
        "Population": "European_ICRP_2002",
        "Gender": "FEMALE",
        "Age": {
          "Value": 30.0,
          "Unit": "year(s)"
        }
      },
      "ExpressionProfiles": [
        "CYP3A4|Human|Healthy"
      ]
    },
    {
      "Name": "Zhu2010",
      "Seed": 20599214,
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          "Body surface area - Mosteller"
        ],
        "Species": "Human",
        "Population": "WhiteAmerican_NHANES_1997",
        "Gender": "MALE",
        "Age": {
          "Value": 32.0,
          "Unit": "year(s)"
        },
        "Weight": {
          "Value": 77.3,
          "Unit": "kg"
        },
        "Height": {
          "Value": 170.4704,
          "Unit": "cm"
        }
      },
      "ExpressionProfiles": [
        "CYP3A4|Human|Healthy"
      ]
    },
    {
      "Name": "Acosta2007",
      "Seed": 8908561,
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          "Body surface area - Mosteller"
        ],
        "Species": "Human",
        "Population": "WhiteAmerican_NHANES_1997",
        "Gender": "MALE",
        "Age": {
          "Value": 34.0,
          "Unit": "year(s)"
        },
        "Weight": {
          "Value": 78.0,
          "Unit": "kg"
        }
      },
      "ExpressionProfiles": [
        "CYP3A4|Human|Healthy"
      ]
    }
  ],
  "Compounds": [
    {
      "Name": "Atazanavir",
      "IsSmallMolecule": true,
      "Lipophilicity": [
        {
          "Name": "Measurement",
          "Parameters": [
            {
              "Name": "Lipophilicity",
              "Value": 2.12,
              "Unit": "Log Units",
              "ValueOrigin": {
                "Source": "Publication",
                "Description": "Hyland 2008, PMID: 18647303"
              }
            }
          ]
        }
      ],
      "FractionUnbound": [
        {
          "Name": "Measurement",
          "Species": "Human",
          "Parameters": [
            {
              "Name": "Fraction unbound (plasma, reference value)",
              "Value": 0.14,
              "ValueOrigin": {
                "Source": "Publication",
                "Description": "Rajoli 2015, PMID: 25523214"
              }
            }
          ]
        }
      ],
      "Solubility": [
        {
          "Name": "Assumption",
          "Parameters": [
            {
              "Name": "Solubility at reference pH",
              "Value": 50000.0,
              "Unit": "mg/l",
              "ValueOrigin": {
                "Description": "Assumption"
              }
            },
            {
              "Name": "Reference pH",
              "Value": 7.0,
              "ValueOrigin": {
                "Description": "Assumption"
              }
            }
          ]
        }
      ],
      "IntestinalPermeability": [
        {
          "Name": "Optimized",
          "Parameters": [
            {
              "Name": "Specific intestinal permeability (transcellular)",
              "Value": 9.8649602504E-06,
              "Unit": "cm/min",
              "ValueOrigin": {
                "Source": "ParameterIdentification"
              }
            }
          ]
        }
      ],
      "PkaTypes": [
        {
          "Type": "Base",
          "Pka": 4.7,
          "ValueOrigin": {
            "Source": "Publication",
            "Description": "Berlin 2015, PMID: 25872159"
          }
        }
      ],
      "Processes": [
        {
          "InternalName": "MetabolizationSpecific_FirstOrder",
          "DataSource": "Optimized",
          "Molecule": "CYP3A4",
          "Parameters": [
            {
              "Name": "Enzyme concentration",
              "Value": 1.0,
              "Unit": "µmol/l"
            },
            {
              "Name": "Specific clearance",
              "Value": 0.0,
              "Unit": "1/min"
            },
            {
              "Name": "CLspec/[Enzyme]",
              "Value": 1.0383524966,
              "Unit": "l/µmol/min",
              "ValueOrigin": {
                "Source": "ParameterIdentification"
              }
            }
          ]
        },
        {
          "InternalName": "GlomerularFiltration",
          "DataSource": "Clinical Pharmacology Review",
          "Species": "Human",
          "Parameters": [
            {
              "Name": "GFR fraction",
              "Value": 2.014495446,
              "ValueOrigin": {
                "Source": "ParameterIdentification"
              }
            }
          ]
        },
        {
          "InternalName": "IrreversibleInhibition",
          "DataSource": "Perloff2005",
          "Molecule": "CYP3A4",
          "Parameters": [
            {
              "Name": "kinact",
              "Value": 0.0033009852632,
              "Unit": "1/min",
              "ValueOrigin": {
                "Source": "ParameterIdentification"
              }
            },
            {
              "Name": "K_kinact_half",
              "Value": 0.1292581489,
              "Unit": "µmol/l",
              "ValueOrigin": {
                "Source": "ParameterIdentification"
              }
            }
          ]
        },
        {
          "InternalName": "MixedInhibition",
          "DataSource": "PH-41095",
          "Molecule": "UGT1A1",
          "Parameters": [
            {
              "Name": "Ki_c",
              "Value": 0.18986,
              "Unit": "µmol/l",
              "ValueOrigin": {
                "Method": "InVitro",
                "Description": "Calculated from reported Ki and fu,mic"
              }
            },
            {
              "Name": "Ki_u",
              "Value": 0.85437,
              "Unit": "µmol/l",
              "ValueOrigin": {
                "Method": "InVitro",
                "Description": "Calculated from reported Ki, fu,mic and alpha"
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            }
          ]
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      ],
      "CalculationMethods": [
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        "Cellular permeability - PK-Sim Standard"
      ],
      "Parameters": [
        {
          "Name": "Molecular weight",
          "Value": 704.8555,
          "Unit": "g/mol",
          "ValueOrigin": {
            "Source": "Internet",
            "Description": "drugbank.ca"
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        }
      ]
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      "Name": "Reyataz capsule",
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        {
          "Name": "Dissolution time (50% dissolved)",
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        },
        {
          "Name": "Lag time",
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          "Unit": "min"
        },
        {
          "Name": "Dissolution shape",
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        },
        {
          "Name": "Use as suspension",
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        }
      ]
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          "Parameters": [
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              "Name": "Start time",
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            {
              "Name": "NumberOfRepetitions",
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              "Name": "TimeBetweenRepetitions",
              "Value": 24.0,
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                "Source": "Unknown"
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          ]
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      ],
      "TimeUnit": "h"
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      "Name": "400mg_SD",
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      "Parameters": [
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          "Name": "Start time",
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      "Name": "300mg_BID_7days_at120h",
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              "Name": "Schema Item 1",
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              "Parameters": [
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                  "Name": "Start time",
                  "Value": 0.0,
                  "Unit": "h"
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                {
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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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              "ValueOrigin": {
                "Source": "Unknown"
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              "Name": "TimeBetweenRepetitions",
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                "Source": "Unknown"
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      "TimeUnit": "h"
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    {
      "Name": "300mg_BID",
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      "Schemas": [
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                  "Name": "Start time",
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                  "Unit": "h"
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                {
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          "Parameters": [
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              "Name": "Start time",
              "Value": 0.0,
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            {
              "Name": "NumberOfRepetitions",
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                "Source": "Unknown"
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            },
            {
              "Name": "TimeBetweenRepetitions",
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              "Unit": "h",
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                "Source": "Unknown"
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          ]
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      "Name": "200mg_QD_6days",
      "DosingInterval": "Single",
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          "Name": "Schema 1",
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              "Name": "Schema Item 1",
              "ApplicationType": "Oral",
              "FormulationKey": "Formulation",
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                  "Name": "Start time",
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                  "Unit": "h"
                },
                {
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              "Name": "Start time",
              "Value": 0.0,
              "Unit": "h"
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            {
              "Name": "NumberOfRepetitions",
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              "ValueOrigin": {
                "Source": "Unknown"
              }
            },
            {
              "Name": "TimeBetweenRepetitions",
              "Value": 24.0,
              "Unit": "h",
              "ValueOrigin": {
                "Source": "Unknown"
              }
            }
          ]
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      ],
      "TimeUnit": "h"
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    {
      "Name": "300mg_QD_10days",
      "DosingInterval": "Single",
      "Schemas": [
        {
          "Name": "Schema 1",
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              "Name": "Schema Item 1",
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