TABLE 4.
Prediction of ADME and toxicity profiles of top 15 selected hits.
| Ligands | ESOL solubility class | GI absorption | RO5 violation | Veber’s rule violation | Mutagenicity | Tumorigenicity |
|---|---|---|---|---|---|---|
| ZINC000004095704 | Soluble | Low | 1 | 1 | None | None |
| ZINC000095485958 | Soluble | Low | 1 | 1 | None | None |
| ZINC000095485940 | Soluble | High | 0 | 0 | None | None |
| ZINC000095485986 | Soluble | Low | 0 | 1 | None | None |
| dihydrolanneaflavonol | Moderately soluble | High | 0 | 0 | None | None |
| lettowianthine | Moderately soluble | High | 0 | 0 | High | High |
| millettosine | Moderately soluble | High | 0 | 0 | None | None |
| ZINC000095486053 | Moderately soluble | High | 0 | 0 | None | None |
| ZINC000031168265 | Soluble | High | 0 | 0 | None | None |
| ZINC000095485910 | Moderately soluble | High | 0 | 0 | High | High |
| ZINC000014780240 | Moderately soluble | High | 0 | 0 | High | None |
| ZINC000085594516 | Poorly soluble | Low | 2 | 1 | None | None |
| 5,7′-physcion-fallacinol | Poorly soluble | Low | 2 | 1 | Low | None |
| ZINC000014441502 | Moderately soluble | High | 0 | 0 | None | None |
| chryslandicin | Poorly soluble | Low | 1 | 1 | None | High |