Canonical Smiles : CC(=C1CCC(CC1)(C)O)C
Inchi Key : NNRLDGQZIVUQTE-UHFFFAOYSA-N
IUPAC : 1-methyl-4-propan-2-ylidenecyclohexan-1-ol
Pubchem ID : 11467
Smiles : CC(=C1CCC(CC1)(C)O)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 154.14
Volume : 179.114
Density : 0.861
nHA : 1
nHD : 1
nRot : 0
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 7
Flexibility : 0
Stereo Centers : 0
TPSA : 20.23
logS : -2.005
logP: 2.235
logD7.4 : 1.867
ABSORPTION
Caco-2 Permeability : -4.431
MDCK Permeability : 0.0000162234
Pgp-inhibitor : 0.007
Pgp-substrate : 0.003
HIA : 0.003
F20% : 0.364
F30% : 0.004
DISTRIBUTION
PPB : 0.919194
VD : 2.083
BBB Penetration : 0.966
Fu : 0.0710473
METABOLISM
CYP 1A2 inhibitor : 0.15
CYP 1A2 substrate : 0.413
CYP 2C19 inhibitor : 0.099
CYP 2C19 substrate : 0.805
CYP 2C9 inhibitor : 0.097
CYP 2C9 substrate : 0.916
CYP 2D6 inhibitor : 0.019
CYP 2D6 substrate : 0.268
CYP 3A4 inhibitor : 0.007
CYP 3A4 substrate : 0.176
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MEDICINAL CHEMISTRY
QED : 0.532
SAscore : 3.252
Fsp : 0.8
MCE-18 : 12.444
NPscore : 2.109
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 : 0.018
H-HT : 0.111
DILI : 0.035
AMES Toxicity : 0.003
Rat Oral Acute Toxicity : 0.014
FDAMDD : 0.021
Skin Sensitization : 0.355
Carcinogencity : 0.916
Eye Corrosion : 0.475
Eye Irritation : 0.972
Respiratory Toxicity : 0.025
Bioconcentration Factor : 0.786
IGC50 : 2.344
LC50FM : 2.706
LC50DM : 3.2
NR-AR : 0.009
NR-AR-LBD: 0.003
NR-AhR : 0.011
NR-Aromatase : 0.006
NR-ER : 0.345
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.006
SR-ARE : 0.022
SR-ATAD5 : 0.003
SR-HSE : 0.032
SR-MMP : 0.011
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 : 11.665
t1/2 : 0.624
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