Table 1.
The absorption, distribution, metabolism, excretion, and toxicity (ADMET) predictions for 30 selected compounds.
| Compounds | BBB Level a | Absorption Level b | Solubility Level c | Hepatotoxicity d | CYP2D6 e | PPB Level f | AlogP98 | PSA 2D |
|---|---|---|---|---|---|---|---|---|
| ZINC04497363 | 3 | 0 | 2 | 0 | 0 | 2 | 2.506 | 83.12 |
| ZINC04497364 | 3 | 0 | 2 | 0 | 0 | 2 | 2.506 | 83.12 |
| ZINC04724734 | 2 | 0 | 2 | 1 | 1 | 1 | 4.478 | 81.485 |
| ZINC05196271 | 2 | 0 | 2 | 1 | 0 | 2 | 3.253 | 82.903 |
| ZINC08614786 | 2 | 0 | 2 | 1 | 0 | 2 | 3.167 | 73.348 |
| ZINC09502318 | 3 | 0 | 2 | 0 | 0 | 2 | 3.16 | 88.19 |
| ZINC09743860 | 2 | 0 | 2 | 1 | 0 | 1 | 4.382 | 82.052 |
| ZINC09833455 | 1 | 0 | 2 | 0 | 0 | 2 | 4.395 | 68.065 |
| ZINC12249931 | 4 | 0 | 2 | 1 | 0 | 0 | 3.602 | 101.082 |
| ZINC15858572 | 3 | 0 | 2 | 1 | 0 | 0 | 3.056 | 85.365 |
| ZINC15865571 | 2 | 0 | 2 | 1 | 0 | 2 | 3.597 | 79.947 |
| ZINC17149731 | 2 | 0 | 2 | 0 | 0 | 1 | 3.65 | 68.065 |
| ZINC21100102 | 3 | 0 | 3 | 1 | 0 | 2 | 2.624 | 79.947 |
| ZINC21100117 | 3 | 0 | 3 | 1 | 0 | 2 | 2.83 | 79.947 |
| ZINC21884825 | 3 | 0 | 3 | 0 | 0 | 2 | 2.444 | 103.141 |
| ZINC21884833 | 2 | 0 | 2 | 0 | 0 | 2 | 3.797 | 64.659 |
| ZINC23333900 | 1 | 0 | 1 | 1 | 0 | 2 | 5.261 | 62.856 |
| ZINC32996629 | 1 | 0 | 2 | 0 | 0 | 2 | 4.462 | 64.659 |
| ZINC33123019 | 4 | 0 | 2 | 0 | 0 | 0 | 3.071 | 111.432 |
| ZINC33257862 | 2 | 0 | 2 | 0 | 0 | 2 | 3.517 | 64.659 |
| ZINC35480955 | 1 | 0 | 2 | 0 | 0 | 1 | 4.912 | 55.985 |
| ZINC35511826 | 1 | 0 | 2 | 0 | 0 | 1 | 4.696 | 55.985 |
| ZINC36159960 | 2 | 0 | 2 | 0 | 0 | 0 | 2.541 | 61.959 |
| ZINC36159963 | 2 | 0 | 2 | 0 | 0 | 0 | 2.541 | 61.959 |
| ZINC49421663 | 4 | 0 | 2 | 0 | 0 | 2 | 2.389 | 111.364 |
| ZINC49421722 | 3 | 0 | 2 | 1 | 0 | 2 | 2.632 | 96.689 |
| ZINC49421723 | 3 | 0 | 2 | 1 | 0 | 2 | 2.632 | 96.689 |
| ZINC64873003 | 1 | 0 | 2 | 0 | 0 | 2 | 5.154 | 55.985 |
| ZINC64890370 | 4 | 0 | 3 | 1 | 0 | 2 | 1.843 | 114.464 |
| ZINC65318827 | 3 | 0 | 3 | 0 | 0 | 0 | 2.399 | 93.683 |
a 0, 1, 2, 3, and 4 denote very high, high, medium, low, and undefined, respectively. b 0, 1, 2, and 3 denote good absorption, moderate absorption, low absorption, and very low absorption, respectively. c 0, 1, 2, 3, 4, and 5 denote extremely low, very low but possible, low, good, optimal, and too soluble, respectively. d 0 and 1 represent nontoxic and toxic, respectively. e 0 and 1 denote noninhibitor and inhibitor, respectively. f 0, 1, and 2 indicate <90% binding, ≥90% binding, and ≥95% binding, respectively.