Property | Model Name | Predicted Value | Unit |
---|---|---|---|
Absorption | Water solubility | -2.902 | Numeric (log mol/L) |
Absorption | Caco2 permeability | 1.292 | Numeric (log Papp in 10−6 cm/s) |
Absorption | Intestinal absorption (human) | 100 | Numeric (% Absorbed) |
Absorption | Skin Permeability | −2.735 | Numeric (log Kp) |
Absorption | P-glycoprotein substrate | Yes | Categorical (Yes/No) |
Absorption | P-glycoprotein I inhibitor | Yes | Categorical (Yes/No) |
Absorption | P-glycoprotein II inhibitor | Yes | Categorical (Yes/No) |
Distribution | VDss (human) | 0.808 | Numeric (log L/kg) |
Distribution | Fraction unbound (human) | 0.432 | Numeric (Fu) |
Distribution | BBB permeability | −1.032 | Numeric (log BB) |
Distribution | CNS permeability | −1.851 | Numeric (log PS) |
Metabolism | CYP2D6 substrate | No | Categorical (Yes/No) |
Metabolism | CYP3A4 substrate | Yes | Categorical (Yes/No) |
Metabolism | CYP1A2 inhibitor | No | Categorical (Yes/No) |
Metabolism | CYP2C19 inhibitor | Yes | Categorical (Yes/No) |
Metabolism | CYP2C9 inhibitor | Yes | Categorical (Yes/No) |
Metabolism | CYP2D6 inhibitor | No | Categorical (Yes/No) |
Metabolism | CYP3A4 inhibitor | No | Categorical (Yes/No) |
Excretion | Total Clearance | 0.552 | Numeric (log ml/min/kg) |
Excretion | Renal OCT2 substrate | No | Categorical (Yes/No) |
Toxicity | AMES toxicity | Yes | Categorical (Yes/No) |
Toxicity | Max. tolerated dose (human) | 0.256 | Numeric (log mg/kg/day) |
Toxicity | hERG I inhibitor | No | Categorical (Yes/No) |
Toxicity | hERG II inhibitor | Yes | Categorical (Yes/No) |
Toxicity | Oral Rat Acute Toxicity (LD50) | 2.263 | Numeric (mol/kg) |
Toxicity | Oral Rat Chronic Toxicity (LOAEL) | −0.32 | Numeric (log mg/kg_bw/day) |
Toxicity | Hepatotoxicity | Yes | Categorical (Yes/No) |
Toxicity | Skin Sensitisation | No | Categorical (Yes/No) |
Toxicity | T.Pyriformis toxicity | 0.285 | Numeric (log ug/L) |
Toxicity | Minnow toxicity | −0.218 | Numeric (log mM) |