Ibuprofen physicochemical and biochemical parameters used for the PBPK model

Compound nameIbuprofen
Compound typeMonoprotic acidDavies, 1998
Molecular weight206.3Davies, 1998
Molecular formulaC13H18O2Davies, 1998
Fraction unbound in plasma (fu)0.012Lockwood et al., 1983b
LogP4.13Avdeef et al., 1999
Blood to plasma ratio (B:P)0.55Default in Simcyp
pKa (acid)4.42Avdeef et al., 1999; Avdeef et al., 2000
Clearance/F (l/h)3.84Davies, 1998
Papp (cm/sec)52.2 10−6Yee, 1997
Human effective jejunal permeability (Peff) (cm/sec)5.69 10−4Predicted based on Papp; Yee, 1997
Fraction unbound in gut (fugut)1Default in Simcyp
Intrinsic solubility (mg/ml)0.049Avdeef et al., 1999
Ki OAT3 (μM)2.1Measured
Ki OAT4 (μM)18.6Measured value
Fraction unbound incubation (fu,inc)0.89Measured