TABLE 6.
ADME/T properties of the top phytocompounds using the PkCSM web server.
| Properties | Beta-elemene | Beta-sitosterol | Beta-chlorogenin |
| Molecular weight | 204.357 | 414.718 | 432.645 |
| TPSA | 94.774 | 187.039 | 188.008 |
| LogP | 4.7472 | 8.0248 | 4.7646 |
| H-bond acceptor | 0 | 1 | 4 |
| H-bond donor | 0 | 1 | 2 |
| Absorption | |||
| Water solubility (log mol/L) | −6.43 | −6.773 | −5.213 |
| Caco2 permeability (log Papp in10-6 cm/s) | 1.41 | 1.201 | 1.263 |
| Intestinal absorption (human) (% absorbed) | 94.359 | 94.464 | 96.823 |
| Skin permeability (log Kp) | −1.279 | −2.783 | −3.999 |
| P-Glycoprotein substrate | No | No | Yes |
| P-Glycoprotein I inhibitor | No | Yes | Yes |
| P-Glycoprotein II inhibitor | No | Yes | Yes |
| Distribution | |||
| VDss (human, log L/kg) | 0.601 | 0.193 | 0.192 |
| Fraction unbound (human) (Fu) | 0.157 | 0 | 0.037 |
| BBB permeability (logBB) | 0.809 | 0.781 | 0.004 |
| CNS permeability (log PS) | −1.714 | −1.705 | −1.592 |
| Metabolism | |||
| CYP2D6 substrate | No | No | No |
| CYP3A4 substrate | No | Yes | Yes |
| CYP1A2 inhibitor | No | No | No |
| CYP2C19 inhibitor | No | No | No |
| CYP2C9 inhibitor | No | No | No |
| CYP2D6 inhibitor | No | No | No |
| CYP3A4 inhibitor | No | No | No |
| Excretion | |||
| Total clearance (log ml/min/kg) | 0.251 | 0.628 | 0.346 |
| Renal OCT2 substrate | No | No | Yes |
| Toxicity | |||
| AMES toxicity | No | No | No |
| hERG I inhibitor | No | No | No |
| hERG II inhibitor | No | Yes | No |
| Hepatotoxicity | No | No | No |
| Skin sensitization | Yes | No | No |