Canonical Smiles : CC1=CCC(C=C1)C(C)C
Inchi Key : OGLDWXZKYODSOB-UHFFFAOYSA-N
IUPAC : 2-methyl-5-propan-2-ylcyclohexa-1,3-diene
Pubchem ID : 7460
Smiles : CC1=CCC(C(C)C)C=C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 136.13
Volume : 167.687
Density : 0.812
nHA : 0
nHD : 0
nRot : 1
nRing : 1
Max Ring : 6
nHet: 0
fChar : 0
nRig : 6
Flexibility : 0.167
Stereo Centers : 1
TPSA : 0
logS : -3.985
logP: 3.857
logD7.4 : 3.415
ABSORPTION
Caco-2 Permeability : -4.383
MDCK Permeability : 0.0000238858
Pgp-inhibitor : 0.001
Pgp-substrate : 0.013
HIA : 0.005
F20% : 0.014
F30% : 0.146
DISTRIBUTION
PPB : 0.920114
VD : 2.963
BBB Penetration : 0.835
Fu : 0.0774794
METABOLISM
CYP 1A2 inhibitor : 0.258
CYP 1A2 substrate : 0.471
CYP 2C19 inhibitor : 0.178
CYP 2C19 substrate : 0.93
CYP 2C9 inhibitor : 0.142
CYP 2C9 substrate : 0.337
CYP 2D6 inhibitor : 0.059
CYP 2D6 substrate : 0.832
CYP 3A4 inhibitor : 0.274
CYP 3A4 substrate : 0.639
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MEDICINAL CHEMISTRY
QED : 0.519
SAscore : 3.505
Fsp : 0.6
MCE-18 : 13.5
NPscore : 2.835
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 : 0.024
H-HT : 0.76
DILI : 0.014
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.038
FDAMDD : 0.723
Skin Sensitization : 0.94
Carcinogencity : 0.344
Eye Corrosion : 0.183
Eye Irritation : 0.957
Respiratory Toxicity : 0.855
Bioconcentration Factor : 2.36
IGC50 : 3.08
LC50FM : 3.674
LC50DM : 4.176
NR-AR : 0.004
NR-AR-LBD: 0.003
NR-AhR : 0.008
NR-Aromatase : 0.003
NR-ER : 0.144
NR-ER-LBD : 0.178
NR-PPAR-gamma : 0.002
SR-ARE : 0.151
SR-ATAD5 : 0.004
SR-HSE : 0.177
SR-MMP : 0.037
SR-p53 : 0.006
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 : 12.66
t1/2 : 0.617
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