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Details of : Oleic acid Methyl Ester
Canonical Smiles : CCCCCCCCC=CCCCCCCCC(=O)OC
Inchi Key : QYDYPVFESGNLHU-KHPPLWFESA-N
IUPAC : methyl (Z)-octadec-9-enoate
Pubchem ID : 5364509
Smiles : CCCCCCCCC=CCCCCCCCC(=O)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 296.27
Volume : 349.488
Density : 0.848
nHA : 2
nHD : 0
nRot : 16
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 2
Flexibility : 8
Stereo Centers : 0
TPSA : 26.3
logS : -6.717
logP: 7.531
logD7.4 : 4.535
ABSORPTION
Caco-2 Permeability : -4.704
MDCK Permeability : 0.0000164691
Pgp-inhibitor : 0.002
Pgp-substrate : 0.006
HIA : 0.004
F20% : 0.882
F30% : 0.977
DISTRIBUTION
PPB : 0.972498
VD : 3.024
BBB Penetration : 0.179
Fu : 0.0181817
METABOLISM
CYP 1A2 inhibitor : 0.732
CYP 1A2 substrate : 0.194
CYP 2C19 inhibitor : 0.472
CYP 2C19 substrate : 0.068
CYP 2C9 inhibitor : 0.318
CYP 2C9 substrate : 0.95
CYP 2D6 inhibitor : 0.181
CYP 2D6 substrate : 0.092
CYP 3A4 inhibitor : 0.542
CYP 3A4 substrate : 0.056
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MEDICINAL CHEMISTRY
QED : 0.204
SAscore : 2.068
Fsp : 0.842
MCE-18 : 0
NPscore : 0.727
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 : 0.249
H-HT : 0.018
DILI : 0.056
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.012
FDAMDD : 0.017
Skin Sensitization : 0.97
Carcinogencity : 0.113
Eye Corrosion : 0.954
Eye Irritation : 0.962
Respiratory Toxicity : 0.734
Bioconcentration Factor : 2.476
IGC50 : 5.306
LC50FM : 5.401
LC50DM : 5.391
NR-AR : 0.713
NR-AR-LBD: 0.003
NR-AhR : 0.007
NR-Aromatase : 0.082
NR-ER : 0.249
NR-ER-LBD : 0.01
NR-PPAR-gamma : 0.244
SR-ARE : 0.069
SR-ATAD5 : 0.007
SR-HSE : 0.615
SR-MMP : 0.054
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 : 5.771
t1/2 : 0.261
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