Canonical Smiles : CC1=CCC(CC1)C(C)(C)O
Inchi Key : WUOACPNHFRMFPN-UHFFFAOYSA-N
IUPAC : 2-(4-methylcyclohex-3-en-1-yl)propan-2-ol
Pubchem ID : 17100
Smiles : CC1=CCC(C(C)(C)O)CC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 154.14
Volume : 179.114
Density : 0.861
nHA : 1
nHD : 1
nRot : 1
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 6
Flexibility : 0.167
Stereo Centers : 1
TPSA : 20.23
logS : -2.183
logP: 3.084
logD7.4 : 2.36
ABSORPTION
Caco-2 Permeability : -4.193
MDCK Permeability : 0.0000197183
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.188
F30% : 0.014
DISTRIBUTION
PPB : 0.898799
VD : 1.307
BBB Penetration : 0.981
Fu : 0.136864
METABOLISM
CYP 1A2 inhibitor : 0.112
CYP 1A2 substrate : 0.301
CYP 2C19 inhibitor : 0.06
CYP 2C19 substrate : 0.83
CYP 2C9 inhibitor : 0.059
CYP 2C9 substrate : 0.87
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.311
CYP 3A4 inhibitor : 0.018
CYP 3A4 substrate : 0.207
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MEDICINAL CHEMISTRY
QED : 0.575
SAscore : 3.214
Fsp : 0.8
MCE-18 : 19.556
NPscore : 2.436
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.008
H-HT : 0.087
DILI : 0.034
AMES Toxicity : 0.003
Rat Oral Acute Toxicity : 0.012
FDAMDD : 0.09
Skin Sensitization : 0.361
Carcinogencity : 0.71
Eye Corrosion : 0.861
Eye Irritation : 0.982
Respiratory Toxicity : 0.03
Bioconcentration Factor : 0.902
IGC50 : 2.329
LC50FM : 2.79
LC50DM : 4.074
NR-AR : 0.01
NR-AR-LBD: 0.003
NR-AhR : 0.014
NR-Aromatase : 0.007
NR-ER : 0.141
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.003
SR-ARE : 0.02
SR-ATAD5 : 0.003
SR-HSE : 0.028
SR-MMP : 0.034
SR-p53 : 0.003
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 : 8.942
t1/2 : 0.527
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