Table 5 ADMET analysis of 10 main components of Thymus essential oils
Compounds | Formula | MW (g/mol) | TPSA | Ali Solubility (mg/ml) | Ali Class | GI absorption | BBB permeant | Lipinski #violations | PAINS #alerts | Leadlikeness #violations |
|---|---|---|---|---|---|---|---|---|---|---|
β-Myrcene | C10H16 | 136.23 | 0 | 1.80E-02 | Soluble | Low | Yes | 0 | 0 | 2 |
γ-Terpinene | C10H16 | 136.23 | 0 | 8.19E-03 | Moderate | Low | Yes | 0 | 0 | 2 |
p-Cymene | C10H14 | 134.22 | 0 | 2.10E-02 | Soluble | Low | Yes | 1 | 0 | 2 |
Linalool | C10H18O | 154.25 | 20.23 | 1.35E-01 | Soluble | High | Yes | 0 | 0 | 1 |
Terpinen-4-ol | C10H18O | 154.25 | 20.23 | 6.75E-02 | Soluble | High | Yes | 0 | 0 | 1 |
α-Terpineol | C10H18O | 154.25 | 20.23 | 4.95E-02 | Soluble | High | Yes | 0 | 0 | 1 |
Eucalyptol | C10H18O | 154.25 | 9.23 | 3.98E-01 | Soluble | High | Yes | 0 | 0 | 1 |
Carvacrol methyl ether | C11H16O | 164.24 | 9.23 | 3.21E-02 | Soluble | High | Yes | 0 | 0 | 2 |
Carvacrol | C10H14O | 150.22 | 20.23 | 3.79E-02 | Soluble | High | Yes | 0 | 0 | 1 |
Thymol | C10H14O | 150.22 | 20.23 | 5.97E-02 | Soluble | High | Yes | 0 | 0 | 1 |