Table 4. Difference in Physicochemical Properties between Inhibitors (≥ 50% Inhibition) and Noninhibitors (0–50% Inhibition) of OATP1B1, OATP1B3, and OATP2B1, Respectively (Median Descriptor Values Are Presented).
| OATP1B1 |
|||
|---|---|---|---|
| property | inhibitors n = 78 |
noninhibitors n = 123 |
significance p |
| NNLogP | 3.6 | 2.3 | <0.0001 |
| polar surface area (Å2) | 121 | 66 | <0.0001 |
| nonpolar surface area (Å2) | 454 | 307 | <0.0001 |
| total surface area (Å2) | 564 | 363 | <0.0001 |
| molecular weight (g/mol) | 481 | 325 | <0.0001 |
| negative charge (%) | 53 | 18 | <0.0001 |
| hydrogen bond acceptors | 5 | 3 | <0.0001 |
| hydrogen bond donors | 2 | 2 | ns |
| OATP1B3 |
|||
|---|---|---|---|
| property | inhibitors n = 46 |
noninhibitors n = 141 |
significance p |
| NNLogP | 3.8 | 2.7 | 0.0001 |
| polar surface area (Å2) | 142 | 70 | <0.0001 |
| nonpolar surface area (Å2) | 492 | 307 | <0.0001 |
| total surface area (Å2) | 609 | 369 | <0.0001 |
| molecular weight (g/mol) | 514 | 336 | <0.0001 |
| negative charge (%) | 59 | 23 | <0.0001 |
| hydrogen bond acceptors | 7 | 3 | <0.0001 |
| hydrogen bond donors | 3 | 2 | 0.0007 |
| OATP2B1 |
|||
|---|---|---|---|
| property | inhibitors n = 45 | noninhibitors n = 133 | significance p |
| NNLogP | 4.0 | 2.3 | <0.0001 |
| polar surface area (Å2) | 115 | 74 | 0.0005 |
| nonpolar surface area (Å2) | 456 | 316 | 0.0004 |
| total surface area (Å2) | 551 | 369 | <0.0001 |
| molecular weight (g/mol) | 482 | 333 | <0.0001 |
| negative charge (%) | 60 | 24 | <0.0001 |
| hydrogen bond acceptors | 5 | 4 | 0.0012 |
| hydrogen bond donors | 2 | 2 | n.s. |