Ibuprofen physicochemical and biochemical parameters used for the PBPK model
| Property | Value | Source |
|---|---|---|
| Compound name | Ibuprofen | |
| Compound type | Monoprotic acid | Davies, 1998 |
| Molecular weight | 206.3 | Davies, 1998 |
| Molecular formula | C13H18O2 | Davies, 1998 |
| Fraction unbound in plasma (fu) | 0.012 | Lockwood et al., 1983b |
| LogP | 4.13 | Avdeef et al., 1999 |
| Blood to plasma ratio (B:P) | 0.55 | Default in Simcyp |
| pKa (acid) | 4.42 | Avdeef et al., 1999; Avdeef et al., 2000 |
| Clearance/F (l/h) | 3.84 | Davies, 1998 |
| Papp (cm/sec) | 52.2 10−6 | Yee, 1997 |
| Human effective jejunal permeability (Peff) (cm/sec) | 5.69 10−4 | Predicted based on Papp; Yee, 1997 |
| Fraction unbound in gut (fugut) | 1 | Default in Simcyp |
| Intrinsic solubility (mg/ml) | 0.049 | Avdeef et al., 1999 |
| Ki OAT3 (μM) | 2.1 | Measured |
| Ki OAT4 (μM) | 18.6 | Measured value |
| Fraction unbound incubation (fu,inc) | 0.89 | Measured |