Table 1.
ADMET profiles of synthetic drugs and phytocompounds selected for the study
| Water solubility (log mol/L) | Intestinal absorption (% absorbed) | VDss (human) (log L/kg) | Total clearance (log ml/min/kg) | AMES toxicity (yes/no) | Maximum dosage (human) (log mg/kg/day) | |
|---|---|---|---|---|---|---|
| Synthetic drugs | ||||||
| Bictegravir | −3.495 | 82.275 | −0.241 | 0.543 | NO | −0.016 |
| Tegobuvir | −3.041 | 81.252 | −0.152 | 0.18 | NO | 0.2 |
| Baricitinib | −3.129 | 79.532 | 0.059 | 0.854 | NO | 0.854 |
| Remdesivir | −3.07 | 71.109 | 0.307 | 0.198 | NO | 0.15 |
| Nelfinavir | −3.894 | 70.888 | 0.563 | 0.399 | NO | −0.576 |
| Hydroxychloroquin | −3.627 | 90.217 | 1.076 | 1.152 | YES | −0.091 |
| Prulifloxacin | −3.161 | 60.602 | −0.081 | 0.119 | NO | 0.119 |
| Mefloquine | −4.874 | 85.961 | 0.83 | 0.43 | NO | −0.283 |
| Favipiravir | −2.121 | 91.69 | −0.218 | 0.518 | NO | 1.291 |
| Dexamethasone | −4.147 | 81.31 | −0.078 | 0.658 | NO | 0.097 |
| Chloroquine | −4.249 | 89.95 | 1.332 | 1.092 | YES | −0.167 |
| Methylprednisolone | −3.787 | 73.366 | −0.144 | 0.712 | No | −0.183 |
| Phytocompounds | ||||||
| Hesperidin | −3.014 | 31.481 | 0.996 | 0.211 | NO | 0.525 |
| Baicalin | −2.764 | 26.224 | 0.267 | 0.04 | NO | 0.652 |
| Myricitrin | −2.892 | 43.334 | 1.552 | 0.303 | NO | 0.454 |
| Calceolarioside B | −2.96 | 38.482 | 1.559 | −0.186 | NO | 0.201 |
| Methyl rosmarinate | −3.17 | 64.776 | 0.75 | 0.187 | NO | −0.027 |
| Rutin | −2.892 | 23.446 | 1.663 | −0.369 | NO | 0.452 |
| Diosmin | −2.929 | 29.319 | 1.428 | −0.113 | NO | 0.565 |
| Apiin | −2.851 | 17.411 | 1.004 | −0.054 | NO | 0.446 |
| Diacetylcurcumin | −6.225 | 94.745 | −0.808 | 0.382 | NO | 0.633 |
| Withaferin-A | −5.063 | 85.345 | −0.131 | 0.435 | NO | −0.695 |
| Zingiberene | −5.967 | 95.561 | 0.629 | 1.441 | NO | 0.414 |
| Limonene | −3.568 | 95.898 | 0.396 | 0.213 | NO | 0.777 |