Parameters used in physiologically based pharmacokinetics (PBPK) prediction

Physical/Chemical PropertiesDistribution ParametersElimination ParametersInteraction Parameters
 MW: 271.4Model: minimal PBPKEnzyme kinetics: HLMKi (μM) CYP2D6: 1.20/
 Log Po:w: 3.8Vss: user input 14.3CLint: CYP2D6:253
 Type: MBCYP3A4:4.3,CYP2B6:4.7 μl/min/mg protein
 pKa 1:8.3
 B:P: 1.32
 Fraction unbound in plasma: 0.5
 MW: 257.37Full PBPK modelEnzyme kinetics: HLM
 Log Po:w: 3.53Vss: predictedCLint: CYP3A4:60
 Type: MBμl/min/mg microsomal protein
 pKa 1:9.66
 B:P: 0.55
 Fraction unbound in plasma: 0.5
 MW: 429.51Minimal PBPKIn vivo clearanceKi(μM)CYP2D6: 1.20
 Log Po:w: -0.49Vss: 1.67 l/kg CV(%) 25%CLiv: 10.72 l/h
 Type: DBCV(%) 28.7
 pKa 1:4.2
 B:P : 0.88
 Fraction unbound in plasma:Predicted
  • B:P, Blood-to-plasma partition ratio; CLint, In vitro intrinsic clearance; CLiv, in vivo clearance after intra venous injection; CV, coefficient of variation; DB, biprotic base; MB, monoprotic base; MW, molecular weight; Po:w, neutral species octanol: buffer partition coefficient; Vss, volume of distribution at steady state.