Canonical Smiles : Ccccccc=Cc=Ccccccccc(=O)Occ
Inchi Key : Zrekopqlwzllhm-Pvhukwjhsa-N
IUPAC : Ethyl (9Z,11E)-Octadeca-9,11-Dienoate
Pubchem ID : 9963693
Smiles : CCCCCCC=CC=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 : -6.564
logP: 7.186
logD7.4 : 4.858
ABSORPTION
Caco-2 Permeability : -4.719
MDCK Permeability : 0.0000196652
Pgp-inhibitor : 0.136
Pgp-substrate : 0.006
HIA : 0.002
F20% : 0.97
F30% : 0.99
DISTRIBUTION
PPB : 0.975673
VD : 2.507
BBB Penetration : 0.144
Fu : 0.0184437
METABOLISM
CYP 1A2 inhibitor : 0.885
CYP 1A2 substrate : 0.213
CYP 2C19 inhibitor : 0.593
CYP 2C19 substrate : 0.319
CYP 2C9 inhibitor : 0.367
CYP 2C9 substrate : 0.938
CYP 2D6 inhibitor : 0.607
CYP 2D6 substrate : 0.354
CYP 3A4 inhibitor : 0.859
CYP 3A4 substrate : 0.149
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MEDICINAL CHEMISTRY
QED : 0.2
SAscore : 2.31
Fsp : 0.75
MCE-18 : 0
NPscore : 0.793
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 : 0.789
H-HT : 0.363
DILI : 0.021
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.172
FDAMDD : 0.671
Skin Sensitization : 0.987
Carcinogencity : 0.196
Eye Corrosion : 0.847
Eye Irritation : 0.939
Respiratory Toxicity : 0.968
Bioconcentration Factor : 2.388
IGC50 : 5.253
LC50FM : 5.551
LC50DM : 5.977
NR-AR : 0.015
NR-AR-LBD: 0.003
NR-AhR : 0.012
NR-Aromatase : 0.54
NR-ER : 0.155
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.029
SR-ARE : 0.473
SR-ATAD5 : 0.005
SR-HSE : 0.947
SR-MMP : 0.12
SR-p53 : 0.976
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.676
t1/2 : 0.316
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