Table 12 ADMET parameters of CAFI molecule
Property | Parameters | Predicted Value | Units |
|---|---|---|---|
Absorption | Water solubility | -2.023 | Numeric(log mol/L) |
CaCo2 permeability | 1.115 | Numeric (log Papp in 10 − 6 Cm/s) | |
Human Intestinal absorption | 99.272 | Numeric (% Absorbed) | |
Skin Permeability | -3.376 | 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) | -0.595 | Numeric (log L/kg) |
Fraction unbound (human) | 0.651 | Numeric (Fu) | |
BBB permeability | -0.268 | Numeric (log BB) | |
CNS permeability | -2.977 | Numeric (log PS) | |
Metabolism | CYP2D6 substrate | No | Categorical (Yes/No) |
CYP3A4 substrate | No | Categorical (Yes/No) | |
CYP1A2 inhibitior | No | Categorical (Yes/No) | |
CYP2C19 inhibitior | No | Categorical (Yes/No) | |
CYP2C9 inhibitior | No | Categorical (Yes/No) | |
| Â | CYP2D6 inhibitior | No | Categorical (Yes/No) |
CYP3A4 inhibitior | No | Categorical (Yes/No) | |
Excretion | Total Clearance | 0.193 | Numeric (log ml/min/kg) |
Renal OCT2 substrate | No | Categorical (Yes/No) | |
Toxicity | AMES toxicity | No | Categorical (Yes/No) |
Max. tolerated dose (human) | 0.001 | Numeric (log mg/kg/day) | |
hERG I inhibitor | No | Categorical (Yes/No) | |
hERG II inhibitor | No | Categorical (Yes/No) | |
Oral Rat Acute Toxicity (LD50) | 2.802 | Numeric (mol/kg) | |
Oral Rat Chronic Toxicity (LOAEL) | 0.701 | Numeric (log mg/kg_bw/day) | |
Hepatotoxicity | Yes | Categorical (Yes/No) | |
Skin Sensitization | No | Categorical (Yes/No) | |
T.Pyriformis toxicity | 0.285 | Numeric (log ug/L) | |
Minnow toxicity | 2.34 | Numeric (log mM) |