Physicochemical and biochemical parameters used in the pemetrexed PBPK model
| Property | Value | Source |
|---|---|---|
| Compound name | Pemetrexed | |
| Compound type | Diprotic acid | Shih et al., 1997 |
| Molecular weight | 427.4 | Shih et al., 1997 |
| Molecular formula | C20H21N5O6 | Shih et al., 1997 |
| Fraction unbound plasma (fu) | 0.19 | Measured |
| Blood to plasma ratio (B:P) | 0.55 | Predicted |
| cLogP | −0.797 | Predicted chemaxon |
| pKa 1 (acid) | 3.23 | Measured |
| pKa 2 (acid) | 4.4 | Measured |
| Dose (mg/m2) | 500 | |
| Route of administration | Infusion i.v. | |
| Infusion time (min) | 10 | |
| CLint passive (ml/min per 106 cells) | 8.0 10−6 | Measured |
| Km OAT3 (μM) | 18.2 | Measured |
| Vmax OAT3 (pmol/min per 106 cells) | 185 | Measured |
| Intrinsic uptake clearance (CLint,T) OAT4 (μl/min per 106 cells) | 0.99 | Measured |
| REF OAT3 | 5.3 | Fitted |