Table 9.
Absorption, distribution, metabolism, excretion, toxicity (ADMET) and drug-likeliness prediction of the isolated compounds.
| Properties | Model name (Unit) | Compounds |
|
|---|---|---|---|
| Licarin B (1) | Stigmasterol (2) | ||
| Absorption | Water solubility (log mol/L) | −5.195 | −6.682 |
| Caco2 permeability (log Papp in 10−6 cm/s) | 2.236 | 1.213 | |
| Intestinal absorption (human) (% absorbed) | 96.573 | 94.97 | |
| Skin Permeability (log Kp) | −2.496 | −2.783 | |
| P-glycoprotein substrate | Yes | No | |
| P-glycoprotein I inhibitor | Yes | Yes | |
| P-glycoprotein II inhibitor | No | Yes | |
| Distribution | VDss (human) (log L/kg) | 0.502 | 0.178 |
| BBB permeability (log BB) | −0.136 | 0.771 | |
| CNS permeability (log PS) | −1.528 | −1.652 | |
| Metabolism | CYP2D6 substrate | No | No |
| CYP3A4 substrate | Yes | Yes | |
| CYP2D6 inhibitior | No | No | |
| CYP3A4 inhibitior | No | No | |
| Excretion | Total Clearance (log ml/min/kg) | 0.034 | 0.618 |
| Renal OCT2 substrate | Yes | No | |
| Toxicity | AMES toxicity | No | No |
| hERG I inhibitor | No | No | |
| Hepatotoxicity | No | No | |
| Skin Sensitization | No | No | |
| Oral Rat Acute Toxicity (LD50) (mol/kg) | 2.416 | 2.54 | |
| Oral Rat Chronic Toxicity (LOAEL) (log mg/kg_bw/day) | 1.837 | 0.872 | |
| Drug-likeness | Lipinski's Rule of Five | Yes | Yes |
| Bioavailability Score (%) | 0.55 | 0.55 | |