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Physicochemical parameters of tacrolimus used in the PBPK model.
| Parameter | Value | Reference |
|---|---|---|
| Molecular weight (g/mol) | 804.02 | Drug label |
| pKa | Neutral | Drug label |
| Log P | 3.3 | [26] |
| fup | 0.013 | [17] |
| fmCYP3A4 | 0.35 | Calculated |
| fmCYP3A5 | 0.55 | Calculated |
Log P: logarithmic of octanol–water partition coefficient; fup: fraction unbound in plasma; fmCYP3A4: the fraction of tacrolimus hepatic clearance using CYP3A4; fmCYP3A5: the fraction of tacrolimus hepatic clearance using CYP3A5.
