Canonical Smiles : CC(C)C1CCC(C=C1)(C)O
Inchi Key : IZXYHAXVIZHGJV-VHSXEESVSA-N
IUPAC : (1S,4S)-1-methyl-4-propan-2-ylcyclohex-2-en-1-ol
Pubchem ID : 13918681
Smiles : CC(C)C1CCC(C=C1)(C)O
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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 : 2
TPSA : 20.23
logS : -2.061
logP: 2.745
logD7.4 : 2.269
ABSORPTION
Caco-2 Permeability : -4.142
MDCK Permeability : 0.0000241702
Pgp-inhibitor : 0
Pgp-substrate : 0.002
HIA : 0.005
F20% : 0.001
F30% : 0.038
DISTRIBUTION
PPB : 0.78134
VD : 1.177
BBB Penetration : 0.988
Fu : 0.241457
METABOLISM
CYP 1A2 inhibitor : 0.112
CYP 1A2 substrate : 0.677
CYP 2C19 inhibitor : 0.122
CYP 2C19 substrate : 0.872
CYP 2C9 inhibitor : 0.075
CYP 2C9 substrate : 0.205
CYP 2D6 inhibitor : 0.014
CYP 2D6 substrate : 0.148
CYP 3A4 inhibitor : 0.568
CYP 3A4 substrate : 0.572
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MEDICINAL CHEMISTRY
QED : 0.575
SAscore : 3.833
Fsp : 0.8
MCE-18 : 19.556
NPscore : 3.545
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 : 0.01
H-HT : 0.021
DILI : 0.04
AMES Toxicity : 0.014
Rat Oral Acute Toxicity : 0.048
FDAMDD : 0.016
Skin Sensitization : 0.046
Carcinogencity : 0.119
Eye Corrosion : 0.095
Eye Irritation : 0.922
Respiratory Toxicity : 0.018
Bioconcentration Factor : 1.393
IGC50 : 2.794
LC50FM : 3.272
LC50DM : 3.449
NR-AR : 0.002
NR-AR-LBD: 0.002
NR-AhR : 0.004
NR-Aromatase : 0.007
NR-ER : 0.24
NR-ER-LBD : 0.376
NR-PPAR-gamma : 0.002
SR-ARE : 0.036
SR-ATAD5 : 0.003
SR-HSE : 0.014
SR-MMP : 0.552
SR-p53 : 0.005
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 : 9.475
t1/2 : 0.409
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