Absorption
|
Water solubility(log mol/L)
|
− 3.803
|
− 3.671
|
− 6.596
|
− 6.131
|
|
Caco2 permeability(log Papp in 10–6 cm/s)
|
1.038
|
1.283
|
1.111
|
0.761
|
|
Intestinal absorption (human) (% Absorbed)
|
89.82
|
73.349
|
98.351
|
98.371
|
|
Skin Permeability (log Kp)
|
− 2.968
|
− 3.179
|
− 2.202
|
− 3.04
|
|
P-glycoprotein substrate(Yes/No)
|
Yes
|
Yes
|
No
|
No
|
|
P-glycoprotein I inhibitor(Yes/No)
|
Yes
|
Yes
|
Yes
|
Yes
|
|
P-glycoprotein II inhibitor
|
No
|
No
|
No
|
Yes
|
Distribution
|
VDss (human)(log L/kg)
|
0.032
|
0.349
|
1.105
|
-0.122
|
|
Fraction unbound (human)
|
0.137
|
0.128
|
0
|
0
|
|
BBB permeability (log BB)
|
− 0.211
|
− 0.427
|
0.749
|
− 0.104
|
|
CNS permeability (log PS)
|
− 2.858
|
− 3.279
|
− 1.341
|
− 1.249
|
Metabolism
|
CYP2D6 substrate
|
No
|
No
|
No
|
No
|
|
CYP3A4 substrate
|
No
|
No
|
Yes
|
Yes
|
|
CYP1A2 inhibitor
|
No
|
No
|
Yes
|
No
|
|
CYP2C19 inhibitor
|
No
|
No
|
Yes
|
No
|
|
CYP2C9 inhibitor
|
No
|
No
|
Yes
|
No
|
|
CYP2D6 inhibitor
|
No
|
No
|
No
|
No
|
|
CYP3A4 inhibitor
|
Yes
|
No
|
No
|
No
|
Excretion
|
Total clearance
|
0.398
|
0.074
|
0.226
|
− 0.026
|
|
Renal OCT2 substrate
|
No
|
No
|
Yes
|
No
|
Toxicity
|
AMES toxicity
|
Yes
|
No
|
No
|
No
|
|
Max. tolerated dose (human)(log mg/kg/day)
|
− 0.103
|
− 0.461
|
0.701
|
− 0.026
|
|
hERG I inhibitor
|
No
|
No
|
No
|
No
|
|
hERG II inhibitor
|
No
|
No
|
No
|
No
|
|
Oral Rat Acute Toxicity (LD50)(mol/kg)
|
2.228
|
2.388
|
2.178
|
3.054
|
|
Oral Rat Chronic Toxicity (LOAEL)(log mg/kg_bw/day)
|
1.735
|
2.133
|
1.009
|
2.1
|
|
Hepatotoxicity
|
Yes
|
No
|
No
|
No
|
|
Skin Sensitization
|
No
|
No
|
No
|
No
|
|
T. Pyriformis toxicity(log ug/L)
|
0.389
|
0.313
|
1.689
|
0.333
|
|
Minnow toxicity (log mM)
|
1.897
|
0.57
|
− 1.007
|
− 1.493
|