Canonical Smiles : CCC=CCC=CCC=CCCCCCCCC(=O)OCC
Inchi Key : JYYFMIOPGOFNPK-XSHSMGBESA-N
IUPAC : ethyl (9E,12E,15E)-octadeca-9,12,15-trienoate
Pubchem ID : 6371716
Smiles : CCC=CCC=CCC=CCCCCCCCC(=O)OCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 306.26
Volume : 361.511
Density : 0.847
nHA : 2
nHD : 0
nRot : 15
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 4
Flexibility : 3.75
Stereo Centers : 0
TPSA : 26.3
logS : -6.24
logP: 6.653
logD7.4 : 4.88
ABSORPTION
Caco-2 Permeability : -4.451
MDCK Permeability : 0.000025518
Pgp-inhibitor : 0
Pgp-substrate : 0.005
HIA : 0.003
F20% : 0.002
F30% : 0.859
DISTRIBUTION
PPB : 0.959288
VD : 1.948
BBB Penetration : 0.196
Fu : 0.022581
METABOLISM
CYP 1A2 inhibitor : 0.97
CYP 1A2 substrate : 0.149
CYP 2C19 inhibitor : 0.715
CYP 2C19 substrate : 0.057
CYP 2C9 inhibitor : 0.859
CYP 2C9 substrate : 0.933
CYP 2D6 inhibitor : 0.253
CYP 2D6 substrate : 0.133
CYP 3A4 inhibitor : 0.706
CYP 3A4 substrate : 0.084
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MEDICINAL CHEMISTRY
QED : 0.219
SAscore : 2.574
Fsp : 0.65
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 : 0.027
H-HT : 0.002
DILI : 0.014
AMES Toxicity : 0.111
Rat Oral Acute Toxicity : 0.004
FDAMDD : 0.017
Skin Sensitization : 0.979
Carcinogencity : 0.353
Eye Corrosion : 0.979
Eye Irritation : 0.979
Respiratory Toxicity : 0.599
Bioconcentration Factor : 2.659
IGC50 : 4.608
LC50FM : 5.124
LC50DM : 4.902
NR-AR : 0.504
NR-AR-LBD: 0.025
NR-AhR : 0.006
NR-Aromatase : 0.516
NR-ER : 0.068
NR-ER-LBD : 0.01
NR-PPAR-gamma : 0.453
SR-ARE : 0.221
SR-ATAD5 : 0.003
SR-HSE : 0.757
SR-MMP : 0.514
SR-p53 : 0.036
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 : 9.274
t1/2 : 0.325
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