Canonical Smiles : CC(C)C1CCC(C=C1)CO
Inchi Key : JWRJGMUBDGIGRT-NXEZZACHSA-N
IUPAC : [(1S,4R)-4-propan-2-ylcyclohex-2-en-1-yl]methanol
Pubchem ID : 91700324
Smiles : CC(C)C1CCC(C=C1)CO
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 154.14
Volume : 179.114
Density : 0.861
nHA : 1
nHD : 1
nRot : 2
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 6
Flexibility : 0.333
Stereo Centers : 2
TPSA : 20.23
logS : -2.379
logP: 2.618
logD7.4 : 2.675
ABSORPTION
Caco-2 Permeability : -4.222
MDCK Permeability : 0.0000661714
Pgp-inhibitor : 0
Pgp-substrate : 0.005
HIA : 0.006
F20% : 0.003
F30% : 0.059
DISTRIBUTION
PPB : 0.892409
VD : 0.855
BBB Penetration : 0.929
Fu : 0.0933328
METABOLISM
CYP 1A2 inhibitor : 0.174
CYP 1A2 substrate : 0.77
CYP 2C19 inhibitor : 0.035
CYP 2C19 substrate : 0.792
CYP 2C9 inhibitor : 0.068
CYP 2C9 substrate : 0.121
CYP 2D6 inhibitor : 0.035
CYP 2D6 substrate : 0.285
CYP 3A4 inhibitor : 0.491
CYP 3A4 substrate : 0.428
|
|
MEDICINAL CHEMISTRY
QED : 0.605
SAscore : 3.867
Fsp : 0.8
MCE-18 : 14.667
NPscore : 2.844
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.007
H-HT : 0.01
DILI : 0.044
AMES Toxicity : 0.017
Rat Oral Acute Toxicity : 0.047
FDAMDD : 0.018
Skin Sensitization : 0.072
Carcinogencity : 0.094
Eye Corrosion : 0.184
Eye Irritation : 0.972
Respiratory Toxicity : 0.036
Bioconcentration Factor : 1.288
IGC50 : 3.375
LC50FM : 3.804
LC50DM : 3.639
NR-AR : 0.001
NR-AR-LBD: 0.002
NR-AhR : 0.008
NR-Aromatase : 0.004
NR-ER : 0.15
NR-ER-LBD : 0.166
NR-PPAR-gamma : 0.001
SR-ARE : 0.015
SR-ATAD5 : 0.003
SR-HSE : 0.246
SR-MMP : 0.019
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 11.373
t1/2 : 0.467
|