Table 8.
ADMET properties of the selected flavonoids against MEK1.
| Property | Model Name | Predicted Value | Unit | ||||
|---|---|---|---|---|---|---|---|
| 129696793 | 10813589 | 10991656 | 10524567 | 10575055 | |||
| Absorption | Water solubility | −4.456 | −5.914 | −4.984 | −5.161 | −3.903 | Numeric (log mol/L) |
| Caco2 permeability | 1.089 | 1.073 | 1.004 | 1.116 | 0.549 | Numeric (log Papp in 10−6 cm/s) | |
| Intestinal absorption (human) | 90.869 | 98.737 | 95.566 | 96.435 | 88.343 | Numeric (% Absorbed) | |
| Skin Permeability | −2.735 | −2.731 | −2.589 | −2.729 | −2.734 | Numeric (log Kp) | |
| P-glycoprotein substrate | Yes | No | Yes | No | Yes | Categorical (Yes/No) | |
| P-glycoprotein I inhibitor | Yes | Yes | Yes | Yes | No | Categorical (Yes/No) | |
| P-glycoprotein II inhibitor | Yes | Yes | Yes | Yes | Yes | Categorical (Yes/No) | |
| Distribution | VDss (human) | −0.696 | −0.157 | 0.121 | 0.363 | −0.432 | Numeric (log L/kg) |
| Fraction unbound (human) | 0.039 | 0.223 | 0.195 | 0.03 | 0.208 | Numeric (Fu) | |
| BBB permeability | −0.371 | −0.749 | 0.358 | −0.005 | −0.956 | Numeric (log BB) | |
| CNS permeability | −1.883 | −1.903 | −1.595 | −1.608 | −2.889 | Numeric (log PS) | |
| Metabolism | CYP2D6 substrate | No | No | No | No | No | Categorical (Yes/No) |
| CYP3A4 substrate | Yes | Yes | Yes | Yes | Yes | Categorical (Yes/No) | |
| CYP1A2 inhibitor | Yes | No | Yes | No | No | Categorical (Yes/No) | |
| CYP2C19 inhibitor | Yes | Yes | Yes | Yes | No | Categorical (Yes/No) | |
| CYP2C9 inhibitor | Yes | Yes | Yes | Yes | Yes | Categorical (Yes/No) | |
| CYP2D6 inhibitor | No | No | No | No | No | Categorical (Yes/No) | |
| CYP3A4 inhibitor | Yes | Yes | Yes | Yes | No | Categorical (Yes/No) | |
| Excretion | Total Clearance | 0.184 | 0.81 | 0.345 | 0.087 | 0.551 | Numeric (log mL/min/kg) |
| Renal OCT2 substrate | No | No | No | No | No | Categorical (Yes/No) | |
| Toxicity | AMES toxicity | Yes | Yes | No | No | No | Categorical (Yes/No) |
| Max. tolerated dose (human) | 0.204 | 0.64 | −0.242 | −0.067 | 0.742 | Numeric (log mg/kg/day) | |
| hERG I inhibitor | No | No | No | No | No | Categorical (Yes/No) | |
| hERG II inhibitor | Yes | Yes | No | No | Yes | Categorical (Yes/No) | |
| Oral Rat Acute Toxicity (LD50) | 2.767 | 2.734 | 2.086 | 3.018 | 2.656 | Numeric (mol/kg) | |
| Oral Rat Chronic Toxicity (LOAEL) | 0.914 | 0.805 | 1.269 | 1.713 | 0.755 | Numeric (log mg/kg_bw/day) | |
| Hepatotoxicity | Yes | No | No | No | Yes | Categorical (Yes/No) | |
| Skin Sensitization | No | No | No | No | No | Categorical (Yes/No) | |
| T.Pyriformis toxicity | 0.29 | 0.287 | 0.555 | 0.491 | 0.285 | Numeric (log ug/L) | |
| Minnow toxicity | 0.09 | −2.72 | −0.483 | −0.22 | −1.62 | Numeric (log mM) | |