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 |