PMC full text:
Published online 2024 Feb 9. doi: 10.1016/j.heliyon.2024.e25837
Table 4
Pharmaceutical profiles derived from the SwissADME, admetSAR, and pKCSM webservers for the top three potential candidates obtained from docking.
| Parameters | Kihadanin B | Robustaflavone | 3-beta-O-(trans-p-Coumaroyl)maslinic acid |
|---|---|---|---|
| Molecular Weight | 486.51 g/mol | 538.46 g/mol | 618.84 g/mol |
| Num. H-bond acceptors | 9 | 10 | 6 |
| Num. H-bond donors | 1 | 6 | 3 |
| TPSA (S) | 128.73 Å2 | 181.80 Å2 | 104.06 Å2 |
| Human Intestinal Absorption | 100% | 90.473% | 78.769% |
| AMES Toxicity | No | No | No |
| Hepatotoxicity | No | No | No |
| Skin sensitization | No | No | No |
| Carcinogens | Non-carcinogens | Non-carcinogens | Non-carcinogens |