Table 3.
The ADMET properties of compounds under study.
| Property | Model name | Compounds | Unit | |
|---|---|---|---|---|
| DEET | ar-turmerone | |||
| Absorption | Water solubility | − 2.648 | − 4.454 | Numeric (log mol/L) |
| Absorption | Caco2 permeability | 1.192 | 1.458 | Numeric (log Papp in 10–6 cm/s) |
| Absorption | Intestinal absorption (human) | 93.683 | 94.489 | Numeric (% Absorbed) |
| Absorption | Skin Permeability | − 2.671 | − 1.557 | Numeric (log Kp) |
| Absorption | P-glycoprotein substrate | No | No | Categorical (Yes/No) |
| Absorption | P-glycoprotein I inhibitor | No | No | Categorical (Yes/No) |
| Absorption | P-glycoprotein II inhibitor | No | No | Categorical (Yes/No) |
| Distribution | VDss (human) | 0.163 | 0.621 | Numeric (log L/kg) |
| Distribution | Fraction unbound (human) | 0.316 | 0.102 | Numeric (Fu) |
| Distribution | BBB permeability | 0.358 | 0.512 | Numeric (log BB) |
| Distribution | CNS permeability | − 1.928 | − 1.771 | Numeric (log PS) |
| Metabolism | CYP2D6 substrate | No | No | Categorical (Yes/No) |
| Metabolism | CYP3A4 substrate | No | No | Categorical (Yes/No) |
| Metabolism | CYP1A2 inhibitor | Yes | Yes | Categorical (Yes/No) |
| Metabolism | CYP2C19 inhibitor | No | No | Categorical (Yes/No) |
| Metabolism | CYP2C9 inhibitor | No | No | Categorical (Yes/No) |
| Metabolism | CYP2D6 inhibitor | No | No | Categorical (Yes/No) |
| Metabolism | CYP3A4 inhibitor | No | No | Categorical (Yes/No) |
| Excretion | Total clearance | 0.586 | 0.295 | Numeric (log ml/min/kg) |
| Excretion | Renal OCT2 substrate | No | No | Categorical (Yes/No) |
| Toxicity | AMES toxicity | No | No | Categorical (Yes/No) |
| Toxicity | Max. tolerated dose (human) | 0.818 | 0.846 | Numeric (log mg/kg/day) |
| Toxicity | hERG I inhibitor | No | No | Categorical (Yes/No) |
| Toxicity | hERG II inhibitor | No | No | Categorical (Yes/No) |
| Toxicity | Oral rat acute toxicity (LD50) | 2.311 | 1.843 | Numeric (mol/kg) |
| Toxicity | Oral rat chronic toxicity (LOAEL) | 1.46 | 1.11 | Numeric (log mg/kg_bw/day) |
| Toxicity | Hepatotoxicity | No | No | Categorical (Yes/No) |
| Toxicity | Skin Sensitisation | Yes | Yes | Categorical (Yes/No) |
| Toxicity | T. Pyriformis toxicity | 0.593 | 1.945 | Numeric (log ug/L) |
| Toxicity | Minnow toxicity | 1.194 | 0.005 | Numeric (log mM) |