Canonical Smiles : CC1=CCC(CC1)C(=C)C
Inchi Key : XMGQYMWWDOXHJM-UHFFFAOYSA-N
IUPAC : 1-methyl-4-prop-1-en-2-ylcyclohexene
Pubchem ID : 22311
Smiles : C=C(C)C1CC=C(C)CC1
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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 : 7
Flexibility : 0.143
Stereo Centers : 1
TPSA : 0
logS : -4.239
logP: 4.368
logD7.4 : 3.469
ABSORPTION
Caco-2 Permeability : -4.32
MDCK Permeability : 0.0000193086
Pgp-inhibitor : 0.002
Pgp-substrate : 0
HIA : 0.003
F20% : 0.818
F30% : 0.798
DISTRIBUTION
PPB : 0.863817
VD : 3.373
BBB Penetration : 0.989
Fu : 0.0924445
METABOLISM
CYP 1A2 inhibitor : 0.678
CYP 1A2 substrate : 0.652
CYP 2C19 inhibitor : 0.223
CYP 2C19 substrate : 0.834
CYP 2C9 inhibitor : 0.06
CYP 2C9 substrate : 0.804
CYP 2D6 inhibitor : 0.02
CYP 2D6 substrate : 0.874
CYP 3A4 inhibitor : 0.057
CYP 3A4 substrate : 0.253
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MEDICINAL CHEMISTRY
QED : 0.485
SAscore : 3.165
Fsp : 0.6
MCE-18 : 15
NPscore : 2.359
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.023
H-HT : 0.69
DILI : 0.037
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.017
FDAMDD : 0.309
Skin Sensitization : 0.355
Carcinogencity : 0.922
Eye Corrosion : 0.849
Eye Irritation : 0.981
Respiratory Toxicity : 0.216
Bioconcentration Factor : 2.342
IGC50 : 2.488
LC50FM : 2.868
LC50DM : 5.978
NR-AR : 0.065
NR-AR-LBD: 0.003
NR-AhR : 0.013
NR-Aromatase : 0.008
NR-ER : 0.085
NR-ER-LBD : 0.258
NR-PPAR-gamma : 0.004
SR-ARE : 0.027
SR-ATAD5 : 0.006
SR-HSE : 0.185
SR-MMP : 0.036
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 : 11.517
t1/2 : 0.233
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