Canonical Smiles : Cccccc=Ccc=Ccccccccc(=O)Oc
Inchi Key : Wttjvinhcbclgx-Nqlntkrdsa-N
IUPAC : Methyl (9Z,12Z)-Octadeca-9,12-Dienoate
Pubchem ID : 5284421
Smiles : CCCCCC=CCC=CCCCCCCCC(=O)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 294.26
Volume : 346.851
Density : 0.848
nHA : 2
nHD : 0
nRot : 15
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 3
Flexibility : 5
Stereo Centers : 0
TPSA : 26.3
logS : -6.465
logP: 6.992
logD7.4 : 4.646
ABSORPTION
Caco-2 Permeability : -4.551
MDCK Permeability : 0.0000191336
Pgp-inhibitor : 0.001
Pgp-substrate : 0.028
HIA : 0.007
F20% : 0.008
F30% : 0.775
DISTRIBUTION
PPB : 0.96836
VD : 2.926
BBB Penetration : 0.245
Fu : 0.0207918
METABOLISM
CYP 1A2 inhibitor : 0.941
CYP 1A2 substrate : 0.179
CYP 2C19 inhibitor : 0.569
CYP 2C19 substrate : 0.064
CYP 2C9 inhibitor : 0.6
CYP 2C9 substrate : 0.947
CYP 2D6 inhibitor : 0.167
CYP 2D6 substrate : 0.139
CYP 3A4 inhibitor : 0.692
CYP 3A4 substrate : 0.065
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MEDICINAL CHEMISTRY
QED : 0.224
SAscore : 2.313
Fsp : 0.737
MCE-18 : 0
NPscore : 1.03
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 : 0.1
H-HT : 0.011
DILI : 0.022
AMES Toxicity : 0.016
Rat Oral Acute Toxicity : 0.009
FDAMDD : 0.024
Skin Sensitization : 0.975
Carcinogencity : 0.467
Eye Corrosion : 0.965
Eye Irritation : 0.961
Respiratory Toxicity : 0.8
Bioconcentration Factor : 2.62
IGC50 : 4.997
LC50FM : 5.339
LC50DM : 5.197
NR-AR : 0.78
NR-AR-LBD: 0.004
NR-AhR : 0.007
NR-Aromatase : 0.147
NR-ER : 0.097
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.39
SR-ARE : 0.097
SR-ATAD5 : 0.006
SR-HSE : 0.683
SR-MMP : 0.415
SR-p53 : 0.056
Acute/Aquatic Toxicity Rule : 0
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 : 7.742
t1/2 : 0.343
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