Physicochemical parameters and predicted and observed fold-induction values of azole-containing validation compounds
| Compounds | clogP | PISA | WPSA | EA | SA Fluorine | CYP3A4 Induction | CYP2B6 Induction | ||
|---|---|---|---|---|---|---|---|---|---|
| Observed | Predicted | Observed | Predicted | ||||||
| A | 3.708 | 436.2 | 48.67 | 0.766 | 0.00 | 10.38 | 11.50 | 12.58 | 11.71 |
| B | 3.785 | 253.4 | 42.46 | 0.615 | 0.00 | 8.93 | 8.35 | 7.15 | 11.22 |
| C | 2.746 | 243.3 | 51.78 | 0.747 | 0.00 | 6.07 | 6.30 | 10.65 | 9.58 |
| D | 2.273 | 255.9 | 46.44 | 0.628 | 0.00 | 8.09 | 5.68 | 14.51 | 8.17 |
| E | 2.059 | 249.6 | 0.00 | 0.500 | 0.00 | 6.44 | 5.19 | 11.66 | 9.11 |
| F | 1.479 | 240.1 | 0.00 | 0.390 | 0.00 | 3.94 | 3.98 | 6.99 | 7.30 |
| G | 0.893 | 248.4 | 0.00 | 0.559 | 0.00 | 3.52 | 3.07 | 9.66 | 7.20 |
| H | 3.247 | 370.2 | 0.00 | 0.352 | 0.00 | 17.03 | 9.49 | 12.81 | 10.51 |
| I | 3.390 | 401.9 | 23.05 | 0.422 | 23.05 | 15.68 | 10.31 | 12.06 | 9.38 |
| J | 3.390 | 340.8 | 35.87 | 0.413 | 35.87 | 14.70 | 9.21 | 12.62 | 8.31 |
| K | 3.390 | 332.9 | 47.02 | 0.426 | 47.02 | 10.49 | 9.07 | 9.68 | 7.50 |
| L | 3.533 | 317.4 | 58.76 | 0.651 | 58.76 | 12.81 | 9.05 | 10.26 | 8.22 |
Each fold-induction value represents the mean (n = 3; n refers to the number of wells in a single hepatocyte experiment).
The abbreviations for the physicochemical parameters are shown in Table 2.