Canonical Smiles : CCCCCC=CCC=CCCCCCCCC(=O)OCCCl
Inchi Key : JFNBJTDMUIDJBU-HZJYTTRNSA-N
IUPAC : 2-chloroethyl (9Z,12Z)-octadeca-9,12-dienoate
Pubchem ID : 5365671
Smiles : CCCCCC=CCC=CCCCCCCCC(=O)OCCCl
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 342.23
Volume : 379.358
Density : 0.902
nHA : 2
nHD : 0
nRot : 17
nRing : 0
Max Ring : 0
nHet: 3
fChar : 0
nRig : 3
Flexibility : 5.667
Stereo Centers : 0
TPSA : 26.3
logS : -6.568
logP: 7.053
logD7.4 : 4.364
ABSORPTION
Caco-2 Permeability : -4.561
MDCK Permeability : 0.0000206052
Pgp-inhibitor : 0.003
Pgp-substrate : 0.047
HIA : 0.005
F20% : 0.005
F30% : 0.654
DISTRIBUTION
PPB : 0.98184
VD : 3.028
BBB Penetration : 0.074
Fu : 0.0186158
METABOLISM
CYP 1A2 inhibitor : 0.943
CYP 1A2 substrate : 0.163
CYP 2C19 inhibitor : 0.587
CYP 2C19 substrate : 0.054
CYP 2C9 inhibitor : 0.603
CYP 2C9 substrate : 0.933
CYP 2D6 inhibitor : 0.322
CYP 2D6 substrate : 0.129
CYP 3A4 inhibitor : 0.672
CYP 3A4 substrate : 0.071
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MEDICINAL CHEMISTRY
QED : 0.137
SAscore : 2.503
Fsp : 0.75
MCE-18 : 0
NPscore : 0.812
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.082
H-HT : 0.02
DILI : 0.029
AMES Toxicity : 0.726
Rat Oral Acute Toxicity : 0.049
FDAMDD : 0.057
Skin Sensitization : 0.969
Carcinogencity : 0.439
Eye Corrosion : 0.97
Eye Irritation : 0.952
Respiratory Toxicity : 0.88
Bioconcentration Factor : 2.514
IGC50 : 4.998
LC50FM : 5.459
LC50DM : 4.973
NR-AR : 0.36
NR-AR-LBD: 0.006
NR-AhR : 0.011
NR-Aromatase : 0.658
NR-ER : 0.187
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.379
SR-ARE : 0.327
SR-ATAD5 : 0.007
SR-HSE : 0.704
SR-MMP : 0.692
SR-p53 : 0.15
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.732
t1/2 : 0.355
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