Canonical Smiles : CC1=CCC(=C(C)C)C(=O)CC(=CCC1)C
Inchi Key : CAULGCQHVOVVRN-SWZPTJTJSA-N
IUPAC : (3E,7E)-3,7-dimethyl-10-propan-2-ylidenecyclodeca-3,7-dien-1-one
Pubchem ID : 6436348
Smiles : CC1=CCC(=C(C)C)C(=O)C=C(C)CCC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 218.17
Volume : 257.684
Density : 0.847
nHA : 1
nHD : 0
nRot : 0
nRing : 1
Max Ring : 10
nHet: 1
fChar : 0
nRig : 12
Flexibility : 0
Stereo Centers : 0
TPSA : 17.07
logS : -4.128
logP: 4.001
logD7.4 : 3.4
ABSORPTION
Caco-2 Permeability : -4.56
MDCK Permeability : 0.000015707
Pgp-inhibitor : 0.915
Pgp-substrate : 0.013
HIA : 0.007
F20% : 0.881
F30% : 0.055
DISTRIBUTION
PPB : 0.923914
VD : 3.41
BBB Penetration : 0.036
Fu : 0.0485854
METABOLISM
CYP 1A2 inhibitor : 0.973
CYP 1A2 substrate : 0.901
CYP 2C19 inhibitor : 0.878
CYP 2C19 substrate : 0.844
CYP 2C9 inhibitor : 0.769
CYP 2C9 substrate : 0.773
CYP 2D6 inhibitor : 0.93
CYP 2D6 substrate : 0.337
CYP 3A4 inhibitor : 0.256
CYP 3A4 substrate : 0.337
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MEDICINAL CHEMISTRY
QED : 0.436
SAscore : 3.66
Fsp : 0.533
MCE-18 : 10.783
NPscore : 1.921
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.015
H-HT : 0.541
DILI : 0.263
AMES Toxicity : 0.014
Rat Oral Acute Toxicity : 0.212
FDAMDD : 0.873
Skin Sensitization : 0.947
Carcinogencity : 0.862
Eye Corrosion : 0.396
Eye Irritation : 0.769
Respiratory Toxicity : 0.969
Bioconcentration Factor : 1.391
IGC50 : 3.594
LC50FM : 5.046
LC50DM : 4.62
NR-AR : 0.03
NR-AR-LBD: 0.009
NR-AhR : 0.473
NR-Aromatase : 0.018
NR-ER : 0.078
NR-ER-LBD : 0.021
NR-PPAR-gamma : 0.007
SR-ARE : 0.122
SR-ATAD5 : 0.004
SR-HSE : 0.291
SR-MMP : 0.029
SR-p53 : 0.152
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.481
t1/2 : 0.779
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