Canonical Smiles : Cc(=C)C1Cc(=O)Ccc1(C)C=C
Inchi Key : Tyucdlxrfgfsbr-Ryudhwbxsa-N
IUPAC : (3S,4R)-4-Ethenyl-4-Methyl-3-Prop-1-En-2-Ylcyclohexan-1-One
Pubchem ID : 191055
Smiles : C=CC1(C)CCC(=O)CC1C(=C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 178.14
Volume : 208.433
Density : 0.855
nHA : 1
nHD : 0
nRot : 2
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 9
Flexibility : 0.222
Stereo Centers : 2
TPSA : 17.07
logS : -2.125
logP: 2.357
logD7.4 : 2.405
ABSORPTION
Caco-2 Permeability : -4.521
MDCK Permeability : 0.000027196
Pgp-inhibitor : 0.396
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.243
F30% : 0.001
DISTRIBUTION
PPB : 0.637869
VD : 1.131
BBB Penetration : 0.816
Fu : 0.299878
METABOLISM
CYP 1A2 inhibitor : 0.041
CYP 1A2 substrate : 0.625
CYP 2C19 inhibitor : 0.069
CYP 2C19 substrate : 0.881
CYP 2C9 inhibitor : 0.038
CYP 2C9 substrate : 0.516
CYP 2D6 inhibitor : 0.019
CYP 2D6 substrate : 0.865
CYP 3A4 inhibitor : 0.274
CYP 3A4 substrate : 0.32
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MEDICINAL CHEMISTRY
QED : 0.594
SAscore : 4.034
Fsp : 0.583
MCE-18 : 22.737
NPscore : 2.976
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 : 0.012
H-HT : 0.173
DILI : 0.079
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.035
FDAMDD : 0.075
Skin Sensitization : 0.088
Carcinogencity : 0.245
Eye Corrosion : 0.669
Eye Irritation : 0.893
Respiratory Toxicity : 0.876
Bioconcentration Factor : 0.801
IGC50 : 2.483
LC50FM : 3.353
LC50DM : 5.983
NR-AR : 0.01
NR-AR-LBD: 0.009
NR-AhR : 0.026
NR-Aromatase : 0.025
NR-ER : 0.091
NR-ER-LBD : 0.148
NR-PPAR-gamma : 0.264
SR-ARE : 0.041
SR-ATAD5 : 0.014
SR-HSE : 0.021
SR-MMP : 0.299
SR-p53 : 0.068
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 7.625
t1/2 : 0.687
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