Table 8. In Silico Predicted ADMET Properties.
| ADME-Tox properties | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| |
|
metabolism |
|||||||||||
| |
|
CYP |
|||||||||||
| absorption |
distribution |
substrate |
inhibitor |
||||||||||
| models | intestinal absorption (human) | skin permeability | VDss (human) | fraction unbound (human) | BBB permeability | CNS permeability | 2D6 | 3A4 | 1A2 | 2C19 | 2C9 | 2D6 | 3A4 |
| unity | numeric (%absorbed) | numeric (log Kp) | numeric (Log L/kg) | numeric (Fu) | numeric (Log BB) | numeric (Log PS) | categorical (yes/no) | ||||||
| Predicted Values | |||||||||||||
| Fore | 92.836 | –2.735 | –0.026 | 0.326 | –2.02 | –3.728 | no | yes | no | no | no | no | yes |
| 6d | 90.719 | –2.714 | 0.26 | 0.159 | 0.047 | –1.749 | no | yes | yes | yes | no | no | no |
| H01 | 95.431 | –3.304 | –0.145 | 0.307 | –0.209 | –3.933 | no | yes | no | no | no | no | no |
| H06 | 93.642 | –3.086 | 0.102 | 0.09 | –0.094 | –2.913 | no | yes | no | yes | no | no | no |
| H12 | 94.507 | –3.913 | –0.094 | 0.078 | –0.258 | –3.175 | no | yes | no | yes | no | no | no |
| H18 | 92.339 | –3.581 | 0.049 | 0.04 | –0.155 | –2.819 | no | yes | yes | yes | no | no | no |
| H20 | 93.067 | –3.676 | –0.102 | 0.123 | –0.385 | –3.197 | no | yes | no | yes | no | no | no |
| H21 | 94.658 | –3.51 | –0.056 | 0.078 | –0.167 | –3.173 | no | yes | no | no | no | no | no |
| H24 | 92.998 | –3.479 | –0.082 | 0.042 | –0.319 | –3.059 | no | yes | no | no | no | no | no |
| H30 | 93.241 | –2.981 | 0.089 | 0.041 | –0.233 | –2.893 | no | yes | yes | yes | yes | no | no |
| H31 | 95.908 | –2.766 | –0.365 | 0.205 | –0.577 | –3.082 | no | no | yes | no | no | no | no |
| H32 | 93.356 | –2.782 | –0.324 | 0.027 | –0.451 | –3.367 | no | yes | no | yes | no | no | no |
| H36 | 93.408 | –2.764 | –0.289 | 0 | –0.383 | –3.224 | no | yes | no | yes | yes | no | no |
| ADME-Tox
properties | ||||||
|---|---|---|---|---|---|---|
| excretion | toxicity |
|||||
| models | total clearance | AMES toxicity | oral rat acute toxicity (LD50) | oral rat chronic toxicity (LOAEL) | hepatotoxicity | skin sensitization |
| unity | numeric (log mL/(min kg)) | categorical (yes/no) | numeric (mol/kg) | numeric (log mg/kg_bw/day) | categorical (yes/no) | categorical (yes/no) |
| Predicted Values | ||||||
| Fore | 1.145 | no | 2.665 | 2.832 | yes | no |
| 6d | 0.015 | no | 2.728 | 1.988 | no | no |
| H01 | 0.585 | no | 2.866 | 0.888 | no | no |
| H06 | –0.091 | no | 2.758 | 1.278 | no | no |
| H12 | –0.024 | no | 2.905 | 1.121 | no | no |
| H18 | 0.05 | no | 2.946 | 1.308 | no | no |
| H20 | 0.194 | no | 3.032 | 1.113 | no | no |
| H21 | 0.504 | no | 2.870 | 1.172 | no | no |
| H24 | 0.121 | no | 3.102 | 1.106 | no | no |
| H30 | 0.025 | no | 2.664 | 0.823 | no | no |
| H31 | 0.822 | no | 3.077 | 1.393 | yes | no |
| H32 | 0.194 | yes | 2.683 | 0.816 | yes | no |
| H36 | 0.122 | no | 2.645 | 0.800 | no | no |