Table 2.
Absorption, distribution, metabolism, excretion, and toxicity profile (ADMET) predicted profile of the α-terpineol.
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9923 |
| Human intestinal absorption | HIA+ | 0.9941 |
| Caco-2 permeability | Caco2+ | 0.8160 |
| Human oral bioavailability | + | 0.6857 |
| P-glycoprotein substrate | Non-substrate | 0.9405 |
| P-glycoprotein inhibitor | Non-inhibitor | 0.9843 |
| Renal organic cation transporter | Non-inhibitor | 0.8024 |
| Distribution | ||
| Subcellular localization | Lysosomes | 0.4268 |
| Metabolism | ||
| OATP1B1 inhibitor | Inhibitor | 0.9677 |
| OATP2B1 inhibitor | Non-inhibitor | 0.8466 |
| OATP1B3 inhibitor | Inhibitor | 0.8719 |
| MATE1 inhibitor | Non-inhibitor | 0.9600 |
| OCT2 inhibitor | Non-inhibitor | 0.6750 |
| BSEP inhibitor | Non-inhibitor | 0.9059 |
| CYP2D6 substrate | Non-substrate | 0.7630 |
| CYP3A4 inhibition | Non-inhibitor | 0.8411 |
| CYP2C19 inhibition | Non-inhibitor | 0.7049 |
| CYP2D6 inhibition | Non-inhibitor | 0.9322 |
| UGT catalyzed | + | 0.7000 |
| Toxicity | ||
| Ames mutagenesis | Non-AMES toxic | 0.9800 |
| Carcinogens | Non-carcinogens | 0.8429 |
| Acute oral toxicity | IV | 0.6381 |
| Carcinogenicity (trinary) | Non-required | 0.5811 |
| Hepatotoxicity | Non-toxic | 0.7750 |
| Eye corrosion | Non-toxic | 0.8463 |
| Biodegradation | + | 0.7750 |
| ADMET Predicted Profile–Regression | ||
| Water solubility | −2.336 LogS | - |
| Plasma protein binding | 0.652 (100%) | - |
| Acute oral toxicity | 2.137 kg/mol | - |
| Fish aquatic toxicity | 0.6781 pLC50, mg/L | - |
| Tetrahymena pyriformis | −0.468 pIGC50 (μg/L) | - |
| Rat acute toxicity | 1.5063 LD50, mol/kg | - |
OAT: organic anion transporting polypeptide; BSEP: bile salt export pump; CYP: cytochromes P450; UGT: uridine 5’–diphospho–glucuronosyltransferase; LC50: lethal concentration; LD50: lethal dose.