Table 3.
Pharmacological properties of the screened compound assessed through admetSAR and PkCSM tools.
| Parameter | Carinol | Myricetin | Albanin |
|---|---|---|---|
| CNS | –2 | –2 | –2 |
| MW | 378.421 | 318.29 | 354.359 |
| SASA | 643.934 | 530.521 | 602.242 |
| Donor HB | 5 | 5 | 3 |
| Acceptor HB | 7.25 | 6 | 4.5 |
| QPlog Poct | 22.094 | 20.824 | 19.224 |
| LogHERG | –4.594 | –5.008 | –5.152 |
| Human Oral absorption | 77.046 | 26.816 | 75.848 |
| Caco2 permeability | –0.174 | 0.095 | –0.449 |
| P-glycoprotein inhibitor | No | No | No |
| BBB permeability | –0.1489 | –1.493 | –1.034 |
| Hepatotoxicity | No | No | No |
| Carcinogenicity | 0.8714(–) | 1.00(–) | 0.957(–) |
| AMES toxicity | No | No | No |
Here, MW: molecular weight; SASA: solvent accessible surface area; CNS: central nervous system activity; LogHERG: predicted Ic50 value for blockage of HERG K+ channels; LogPo/w: predicted octanol/water partition coefficient.