|
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)
|
