Physicochemical and drug-likeness properties of identified phytochemicals of C. cauliflora
| Property | Results (SwissADME and Molinspiration) | ||||
|---|---|---|---|---|---|
| Procyanidin tetramer | Vitexin | β-Sitosterol acetate | Catechin | K-3-Rh | |
| Molecular formula | C60H50O24 | C21H20O10 | C31H52O2 | C15H14O6 | C21H20O10 |
| Molecular weight | 1,155.02 g/mol | 432.38 g/mol | 456.74 g/mol | 290.27 g/mol | 432.38 g/mol |
| Hydrogen bond (H-bond) donors | 20 | 7 | 0 | 5 | 6 |
| H-bond acceptors | 24 | 10 | 2 | 6 | 10 |
| Rotatable bonds | 7 | 3 | 8 | 1 | 3 |
| Log P (partition coefficient, predicted value) | 2.11 or 5.0 | –0.02 or 0.52 | 7.63 or 8.94 | 0.85 or 1.37 | 0.60 or 1.13 |
| Lipinski’s rule of five | No | Yes | Yes | Yes | Yes |
| Ghose filter | No | Yes | No | Yes | Yes |
| Veber’s rule | No | No | Yes | Yes | No |
| Egan | No | No | No | Yes | No |
| Muegge filter | No | No | No | Yes | No |
| BBB permanent | No | No | No | No | No |
| CYP1A2, CYP2C19, CYP2C9, CYP2D6, and CYP3A4 inhibitors | No | No | No | No | No |
| Bioavailability score | 0.17 | 0.55 | 0.55 | 0.55 | 0.55 |
BBB: blood brain barrier; CYP1A2: cytochrome P450 1A2