Canonical Smiles : Cc1Ccc=C(Cc(=O)C(=C(C)C)Cc1=O)C
Inchi Key : Zypuzcwwtyigfv-Dsdftuousa-N
IUPAC : (6Z,10S)-6,10-Dimethyl-3-Propan-2-Ylidenecyclodec-6-Ene-1,4-Dione
Pubchem ID : 6442617
Smiles : CC(C)=C1CC(=O)C(C)C=CCC(C)CC1=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 234.16
Volume : 266.474
Density : 0.879
nHA : 2
nHD : 0
nRot : 0
nRing : 1
Max Ring : 10
nHet: 2
fChar : 0
nRig : 13
Flexibility : 0
Stereo Centers : 2
TPSA : 34.14
logS : -2.865
logP: 2.965
logD7.4 : 2.045
ABSORPTION
Caco-2 Permeability : -4.527
MDCK Permeability : 0.0000214979
Pgp-inhibitor : 0.098
Pgp-substrate : 0.008
HIA : 0.012
F20% : 0.003
F30% : 0.001
DISTRIBUTION
PPB : 0.853023
VD : 0.638
BBB Penetration : 0.979
Fu : 0.180638
METABOLISM
CYP 1A2 inhibitor : 0.182
CYP 1A2 substrate : 0.334
CYP 2C19 inhibitor : 0.351
CYP 2C19 substrate : 0.823
CYP 2C9 inhibitor : 0.104
CYP 2C9 substrate : 0.182
CYP 2D6 inhibitor : 0.032
CYP 2D6 substrate : 0.218
CYP 3A4 inhibitor : 0.194
CYP 3A4 substrate : 0.412
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MEDICINAL CHEMISTRY
QED : 0.475
SAscore : 4.496
Fsp : 0.6
MCE-18 : 21.75
NPscore : 1.958
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.003
H-HT : 0.078
DILI : 0.546
AMES Toxicity : 0.157
Rat Oral Acute Toxicity : 0.731
FDAMDD : 0.064
Skin Sensitization : 0.853
Carcinogencity : 0.818
Eye Corrosion : 0.98
Eye Irritation : 0.955
Respiratory Toxicity : 0.968
Bioconcentration Factor : 0.56
IGC50 : 3.371
LC50FM : 4.712
LC50DM : 4.078
NR-AR : 0.01
NR-AR-LBD: 0.006
NR-AhR : 0.028
NR-Aromatase : 0.005
NR-ER : 0.105
NR-ER-LBD : 0.079
NR-PPAR-gamma : 0.072
SR-ARE : 0.086
SR-ATAD5 : 0.007
SR-HSE : 0.35
SR-MMP : 0.061
SR-p53 : 0.165
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 14.114
t1/2 : 0.87
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