Table 2.
Selected compounds for bottom-up and top-down PBPK and PopPK model building.
| Compound | Solubility (mg/mL in water) | Permeability (10−4 cm/s) | Transporters | Drug Metabolizing Enzymes63 | Measured Log PO/W | Dose Number | Adult BCS | BDDCS18 |
|---|---|---|---|---|---|---|---|---|
| Acetaminophen | 23.7 | MRP1/5, BCRP?/Pgp | SULT and UGT isoforms; CYP1A2/2E1 and CYP3A464 | 0.2 | 0.2 | 3,464 | 1 | |
| Amoxicillin | 3.5 | 0.367 | PepT2?; OAT isoforms; Pgp combination therapies?68 | Not apparent in humans. | 0.87 | 1 | 1,465,66 | 3 |
| Azithromycin | 39 | Pgp? | Not apparent in humans. | 4.02 | 0,06 | 4 | 3 | |
| Carbamazepine | 0.256 | 4.3 ± 2.767 | MRP2, Pgp? Induces MRP and Pgp | 3A4/5/7 Induces CYP1A269, CYP2C19, 3A4/5/7? | 2.45 | 4.7 | 2, 2(WHO) | 2 |
| Cefdinir | ? | 4, 465,66 | 4 | |||||
| Methylphenidate | 1.80 | 2, 265,66 | 1 | |||||
| Midazolam | 10.3 | Inhibits and induces Pgp | CYP 3A4/5/7 | 3.27 | 1 | 1 | ||
| Omeprazole | Pgp Inhibits Pgp, BCRP | CYP 2C19, CYP3A4 (possible small contributions from CYP2C9, CYP2A6, CYP2D6)70 | 2.23 | 2 | 1 | |||
| Phenobarbital | 1 | Induces Pgp | Induces CYP2B6, CYP 3A4/5/7 | 1.47 | 0.2 | 1, 4(WHO) | 1 | |
| Valgancyclovir | 70 | PepT1 | BPHL71 | −2.05 | 0.03 | 3 | 1 |
(WHO)-from World Health Organization