Table 4.
ADME analysis of top four hits using Swiss ADME.
| Compound ID | ZINC433599781 | ZINC28232750 | ZINC2036848 | ZINC95589781 |
|---|---|---|---|---|
| MW (g/mol) | 423.4 | 723.6 | 376.6 | 375.4 |
| LogP0/w | 2.25 | 3.68 | 1.63 | 2.46 |
| Log (ESOL) | Soluble | Moderately Soluble | Very soluble | Soluble |
| GI absorption | Low | Low | Low | High |
| Bioavailability | 0.55 | 0.17 | 0.55 | 0.55 |
| BBB | No | No | No | No |
| H-bond acceptor | 7 | 16 | 8 | 4 |
| H-bond donor | 2 | 5 | 5 | 2 |
| Lipinski’s Rule of Five | Yes | Yes | Yes | Yes |
MW = Molecular weight; LogP0/w = Octanol Partition Coefficient; LogS = Aqueous Solubility; GI = Gastrointestinal Absorption.