TABLE 4.
ADMET properties of compounds.
| Properties | Compounds | ||
|---|---|---|---|
| Cinnamaldehyde | Eugenol | Cineol | |
| TPSA [A°] | 17.07 | 29.46 | 20.23 |
| Consensus log Po/w | 1.95 | 2.25 | 2.66 |
| Water solubility [log mol/L] | −2.175 | −1.504 | −2.63 |
| CaCo2:permeability [log Papp in 10−6 cm/s] | 1.634 | 1.558 | 1.485 |
| Intestinal absorption [human] [% absorbed] | 95.015 | 93.375 | 96.505 |
| Skin permeability [log Kp] | −2.355 | −1.822 No | −2.437 |
| P-Glycoprotein substrate | No | No | Yes |
| P-Glycoprotein I inhibitor | No | No | No |
| P-Glycoprotein II inhibitor distribution | No | No | No |
| VDss [human, log L/kg] | 0.266 | 0.217 | 0.491 |
| Fraction unbound [human][fu] | 0.3 | 0.296 | 0.553 |
| BBB permeability [logBBI] | 0.436 | 0.185 | 0.368 |
| CNS permeability [log PS] | −1.582 | −2.034 | −2.972 |
| Metabolism | |||
| CYP2D6 substrate | No | No | No |
| CYP3A4 substrate | No | No | No |
| CYP1A2 inhibitor | Yes | Yes | No |
| CYP2C19 inhibitor | No | No | No |
| CYP2C9 inhibitor | Yes | No | No |
| CYP2D6 inhibitor | No | No | No |
| CYP3A4 inhibitor | No | No | No |
| Excretion | |||
| Total clearance [logml/min/kg] | 0.203 | 0.27 | 1.009 |
| Renal OCT2 substrate | No | No | No |
| Toxicity | |||
| AMES toxicity | No | Yes | No |
| hERG I inhibitor | No | No | No |
| hERG II inhibitor | No | No | No |
| Hepatotoxicity | No | No | No |
| Skin sensitization | Yes | Yes | Yes |