Table 4.
QMPSA calculated at different density values versus absorbed fraction of the validation-set molecules
| Drug | QMPSA (Å2) | QMPSA (Å2) | Absorbed fraction |
|---|---|---|---|
| Density 0.01 e/bohr3
ESPapolar, low −0.028 ESPapolar, high 0.115 |
Density 0.0005 e/bohr3
ESPapolar, low −0.025 ESPapolar, high 0.043 |
||
| Caffeine | 27.0 | 40.0 | 100 |
| Salicylic acid | 30.7 | 54.4 | 100 |
| Norgestrel | 22.1 | 37.9 | 100 |
| Felodipine | 30.5 | 38.0 | 100 |
| Tiacrilast | 30.9 | 42.3 | 99 |
| Theophylline | 32.2 | 51.9 | 98 |
| Testosterone | 21.9 | 40.5 | 98 |
| Verapamil | 33.3 | 58.3 | 95 |
| Warfarine | 28.2 | 54.7 | 93 |
| Diltiazem | 28.2 | 43.6 | 92 |
| Propranolol | 16.6 | 21.6 | 90 |
| Hydrocortisone | 42.0 | 62.1 | 89 |
| Cimetidine | 37.1 | 78.9 | 84 |
| Terbutaline | 32.7 | 53.4 | 73 |
| Ceftriaxone | 93.1 | 181.1 | 1 |
| Aztreonam | 98.8 | 155.9 | 0 |