Table 5. In silico physicochemical and pharmacokinetic parameters of linalool.
| Property | Model name | Predicted value | Unit |
|---|---|---|---|
| Absorption | Water solubility | -2.612 | Numeric (log mol/L) |
| Caco2 permeability | 1.493 | Numeric (log Papp in 10-6 cm/s) | |
| Intestinal absorption (human) | 93.163 | Numeric (% absorbed) | |
| Skin permeability | -1.737 | Numeric (log Kp) | |
| P-glycoprotein substrate | No | Categorical (Yes/No) | |
| P-glycoprotein I inhibitor | No | Categorical (Yes/No) | |
| P-glycoprotein II inhibitor | No | Categorical (Yes/No) | |
| Distribution | VDss (human) | 0.152 | Numeric (log L/kg) |
| Fraction unbound (human) | 0.484 | Numeric (Fu) | |
| BBB permeability | 0.598 | Numeric (log BB) | |
| CNS permeability | -2.339 | Numeric (log PS) | |
| Metabolism | CYP2D6 substrate | No | Categorical (Yes/No) |
| CYP3A4 substrate | No | Categorical (Yes/No) | |
| CYP1A2 inhibitor | No | Categorical (Yes/No) | |
| CYP2C19 inhibitor | No | Categorical (Yes/No) | |
| CYP2C9 inhibitor | No | Categorical (Yes/No) | |
| CYP2D6 inhibitor | No | Categorical (Yes/No) | |
| CYP3A4 inhibitor | No | Categorical (Yes/No) | |
| Excretion | Total clearance | 0.446 | Numeric (log mL/min/kg) |
| Toxicity | AMES toxicity | No | Categorical (Yes/No) |
| Hepatotoxicity | No | Categorical (Yes/No) |