Canonical Smiles : CCCCCC=CCC=CCCCCCCCC(=O)OCC
Inchi Key : FMMOOAYVCKXGMF-MURFETPASA-N
IUPAC : ethyl (9Z,12Z)-octadeca-9,12-dienoate
Pubchem ID : 5282184
Smiles : CCCCCC=CCC=CCCCCCCCC(=O)OCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 308.27
Volume : 364.147
Density : 0.847
nHA : 2
nHD : 0
nRot : 16
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 3
Flexibility : 5.333
Stereo Centers : 0
TPSA : 26.3
logS : -6.596
logP: 7.217
logD7.4 : 4.803
ABSORPTION
Caco-2 Permeability : -4.526
MDCK Permeability : 0.0000185807
Pgp-inhibitor : 0.001
Pgp-substrate : 0.013
HIA : 0.003
F20% : 0.008
F30% : 0.729
DISTRIBUTION
PPB : 0.97294
VD : 2.707
BBB Penetration : 0.119
Fu : 0.0207177
METABOLISM
CYP 1A2 inhibitor : 0.939
CYP 1A2 substrate : 0.166
CYP 2C19 inhibitor : 0.601
CYP 2C19 substrate : 0.058
CYP 2C9 inhibitor : 0.637
CYP 2C9 substrate : 0.937
CYP 2D6 inhibitor : 0.337
CYP 2D6 substrate : 0.098
CYP 3A4 inhibitor : 0.608
CYP 3A4 substrate : 0.068
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MEDICINAL CHEMISTRY
QED : 0.2
SAscore : 2.305
Fsp : 0.75
MCE-18 : 0
NPscore : 0.875
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 : 0.104
H-HT : 0.004
DILI : 0.02
AMES Toxicity : 0.014
Rat Oral Acute Toxicity : 0.009
FDAMDD : 0.015
Skin Sensitization : 0.976
Carcinogencity : 0.208
Eye Corrosion : 0.974
Eye Irritation : 0.974
Respiratory Toxicity : 0.599
Bioconcentration Factor : 2.841
IGC50 : 5.097
LC50FM : 5.568
LC50DM : 5.178
NR-AR : 0.395
NR-AR-LBD: 0.005
NR-AhR : 0.006
NR-Aromatase : 0.388
NR-ER : 0.106
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.352
SR-ARE : 0.136
SR-ATAD5 : 0.003
SR-HSE : 0.705
SR-MMP : 0.593
SR-p53 : 0.037
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 : 7.094
t1/2 : 0.265
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