Drugs | clogP | PISA | WPSA | EA | SA Fluorine | CYP3A4 Induction | CYP2B6 Induction | ||
---|---|---|---|---|---|---|---|---|---|
Observed | Predicted | Observed | Predicted | ||||||
Aprepitant | 4.600 | 152.4 | 262.69 | 1.025 | 262.69 | 15.40 | 7.99 | 0.89 | 1.00 |
Avasimibe | 9.700 | 106.5 | 0.00 | 1.182 | 0.00 | 19.26 | 16.34 | 5.57 | 27.91 |
Bosentan | 4.170 | 339.1 | 0.29 | 1.171 | 0.00 | 12.67 | 10.58 | 5.39 | 17.23 |
Carbamazepine | 2.380 | 325.5 | 0.00 | 0.709 | 0.00 | 5.54 | 7.11 | 4.69 | 10.94 |
Efavirenz | 4.670 | 110.6 | 165.31 | 0.785 | 95.15 | 11.80 | 7.37 | 9.61 | 5.07 |
Ethinyl estradiol | 0.830 | 151.3 | 0.00 | −0.285 | 0.00 | 7.14 | 1.19 | 6.06 | 1.78 |
Flumazenil | 1.290 | 161.0 | 46.92 | 1.395 | 46.92 | 1.22 | 2.19 | 1.67 | 9.38 |
Fluoxetine | 4.570 | 293.7 | 116.79 | 0.302 | 116.79 | 4.55 | 10.48 | 1.02 | 3.29 |
Fluvoxamine | 3.320 | 128.9 | 116.80 | 0.736 | 116.80 | 4.57 | 5.27 | 2.91 | 3.59 |
Gatifloxacin | −0.260 | 57.4 | 33.31 | 1.278 | 33.31 | 1.08 | 1.00 | 1.28 | 6.76 |
Leflunomide | 2.320 | 189.1 | 116.83 | 0.829 | 116.83 | 1.58 | 4.55 | 4.28 | 2.25 |
Nafcillin | 3.530 | 195.6 | 29.61 | 0.965 | 0.00 | 3.97 | 6.85 | 1.40 | 13.41 |
Nevirapine | 2.650 | 224.4 | 0.00 | 0.741 | 0.00 | 1.56 | 5.78 | 2.83 | 11.65 |
Nifedipine | 3.120 | 136.4 | 0.00 | 0.553 | 0.00 | 9.09 | 5.04 | 5.62 | 11.38 |
Phenobarbital | 1.370 | 170.1 | 0.00 | 0.550 | 0.00 | 1.48 | 2.50 | 1.52 | 8.01 |
Phenytoin | 2.090 | 340.5 | 0.00 | 0.283 | 0.00 | 5.85 | 6.86 | 7.71 | 7.73 |
Pioglitazone | 3.530 | 236.7 | 32.30 | 0.875 | 0.00 | 10.64 | 7.58 | 3.30 | 12.73 |
Pleconaril | 4.040 | 130.2 | 128.15 | 1.578 | 128.15 | 5.17 | 6.59 | 5.82 | 9.31 |
Ranitidine | 0.670 | 88.3 | 27.97 | 0.364 | 0.00 | 1.04 | 1.00 | 1.77 | 4.26 |
Rosiglitazone | 3.020 | 297.4 | 32.26 | 0.867 | 0.00 | 4.81 | 7.76 | 1.26 | 11.70 |
Terbinafine | 5.960 | 296.0 | 0.00 | 0.656 | 0.00 | 12.34 | 13.02 | 5.27 | 17.47 |
Topiramate | 0.040 | 0.0 | 0.31 | 0.651 | 0.00 | 2.55 | 1.00 | 1.79 | 6.08 |
Troglitazone | 5.590 | 153.4 | 32.30 | 0.896 | 0.00 | 19.85 | 9.79 | 7.90 | 16.81 |
When the predicted fold-induction values were under 1, they were represented as 1. Each observed fold-induction value from one experiment is shown.
The abbreviations for the physicochemical parameters are shown in Table 2.