Canonical Smiles : CC1=CCC(=CC1)C(C)CCC=C(C)C
Inchi Key : JXZQZARENYGJMK-CQSZACIVSA-N
IUPAC : 1-methyl-4-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-1,4-diene
Pubchem ID : 14014430
Smiles : CC1=CCC(=CC1)C(C)CCC=C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.19
Volume : 251.53
Density : 0.812
nHA : 0
nHD : 0
nRot : 4
nRing : 1
Max Ring : 6
nHet: 0
fChar : 0
nRig : 7
Flexibility : 0.571
Stereo Centers : 1
TPSA : 0
logS : -5.595
logP: 6.279
logD7.4 : 4.657
ABSORPTION
Caco-2 Permeability : -4.516
MDCK Permeability : 0.000015466
Pgp-inhibitor : 0.739
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.996
F30% : 0.999
DISTRIBUTION
PPB : 0.938761
VD : 6.233
BBB Penetration : 0.213
Fu : 0.0485735
METABOLISM
CYP 1A2 inhibitor : 0.948
CYP 1A2 substrate : 0.164
CYP 2C19 inhibitor : 0.586
CYP 2C19 substrate : 0.6
CYP 2C9 inhibitor : 0.628
CYP 2C9 substrate : 0.853
CYP 2D6 inhibitor : 0.285
CYP 2D6 substrate : 0.345
CYP 3A4 inhibitor : 0.438
CYP 3A4 substrate : 0.227
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MEDICINAL CHEMISTRY
QED : 0.563
SAscore : 3.846
Fsp : 0.6
MCE-18 : 15.167
NPscore : 2.917
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.006
H-HT : 0.68
DILI : 0.361
AMES Toxicity : 0.003
Rat Oral Acute Toxicity : 0.012
FDAMDD : 0.099
Skin Sensitization : 0.364
Carcinogencity : 0.901
Eye Corrosion : 0.107
Eye Irritation : 0.888
Respiratory Toxicity : 0.027
Bioconcentration Factor : 2.857
IGC50 : 2.83
LC50FM : 4.743
LC50DM : 5.765
NR-AR : 0.036
NR-AR-LBD: 0.004
NR-AhR : 0.014
NR-Aromatase : 0.009
NR-ER : 0.088
NR-ER-LBD : 0.563
NR-PPAR-gamma : 0.005
SR-ARE : 0.086
SR-ATAD5 : 0.004
SR-HSE : 0.568
SR-MMP : 0.35
SR-p53 : 0.008
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 : 16.506
t1/2 : 0.124
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