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Details of : Ethyl oleate
Canonical Smiles : CCCCCCCCC=CCCCCCCCC(=O)OCC
Inchi Key : LVGKNOAMLMIIKO-QXMHVHEDSA-N
IUPAC : ethyl (Z)-octadec-9-enoate
Pubchem ID : 5363269
Smiles : CCCCCCCCC=CCCCCCCCC(=O)OCC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 310.29
Volume : 366.784
Density : 0.846
nHA : 2
nHD : 0
nRot : 17
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 2
Flexibility : 8.5
Stereo Centers : 0
TPSA : 26.3
logS : -6.816
logP: 7.746
logD7.4 : 4.67
ABSORPTION
Caco-2 Permeability : -4.69
MDCK Permeability : 0.0000166889
Pgp-inhibitor : 0.001
Pgp-substrate : 0.006
HIA : 0.002
F20% : 0.548
F30% : 0.968
DISTRIBUTION
PPB : 0.975421
VD : 2.951
BBB Penetration : 0.087
Fu : 0.0183866
METABOLISM
CYP 1A2 inhibitor : 0.712
CYP 1A2 substrate : 0.178
CYP 2C19 inhibitor : 0.479
CYP 2C19 substrate : 0.06
CYP 2C9 inhibitor : 0.349
CYP 2C9 substrate : 0.942
CYP 2D6 inhibitor : 0.293
CYP 2D6 substrate : 0.066
CYP 3A4 inhibitor : 0.447
CYP 3A4 substrate : 0.06
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MEDICINAL CHEMISTRY
QED : 0.183
SAscore : 2.071
Fsp : 0.85
MCE-18 : 0
NPscore : 0.586
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 : 0.204
H-HT : 0.006
DILI : 0.047
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.02
FDAMDD : 0.011
Skin Sensitization : 0.97
Carcinogencity : 0.106
Eye Corrosion : 0.964
Eye Irritation : 0.96
Respiratory Toxicity : 0.641
Bioconcentration Factor : 2.494
IGC50 : 5.388
LC50FM : 5.676
LC50DM : 5.378
NR-AR : 0.268
NR-AR-LBD: 0.004
NR-AhR : 0.006
NR-Aromatase : 0.181
NR-ER : 0.271
NR-ER-LBD : 0.013
NR-PPAR-gamma : 0.194
SR-ARE : 0.078
SR-ATAD5 : 0.003
SR-HSE : 0.587
SR-MMP : 0.127
SR-p53 : 0.023
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 : 5.38
t1/2 : 0.211
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