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Details of : Ethyl palmitoleate
Canonical Smiles : CCCCCCC=CCCCCCCCC(=O)OCC
Inchi Key : JELGPLUONQGOHF-KTKRTIGZSA-N
IUPAC : ethyl (Z)-hexadec-9-enoate
Pubchem ID : 6436624
Smiles : CCCCCCC=CCCCCCCCC(=O)OCC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 282.26
Volume : 332.192
Density : 0.85
nHA : 2
nHD : 0
nRot : 15
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 2
Flexibility : 7.5
Stereo Centers : 0
TPSA : 26.3
logS : -6.492
logP: 6.901
logD7.4 : 4.558
ABSORPTION
Caco-2 Permeability : -4.595
MDCK Permeability : 0.0000193553
Pgp-inhibitor : 0.006
Pgp-substrate : 0.007
HIA : 0.002
F20% : 0.341
F30% : 0.955
DISTRIBUTION
PPB : 0.972886
VD : 2.464
BBB Penetration : 0.13
Fu : 0.019755
METABOLISM
CYP 1A2 inhibitor : 0.917
CYP 1A2 substrate : 0.189
CYP 2C19 inhibitor : 0.575
CYP 2C19 substrate : 0.065
CYP 2C9 inhibitor : 0.505
CYP 2C9 substrate : 0.933
CYP 2D6 inhibitor : 0.239
CYP 2D6 substrate : 0.081
CYP 3A4 inhibitor : 0.519
CYP 3A4 substrate : 0.076
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MEDICINAL CHEMISTRY
QED : 0.228
SAscore : 2.042
Fsp : 0.833
MCE-18 : 0
NPscore : 0.644
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 : 0.18
H-HT : 0.007
DILI : 0.042
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.023
FDAMDD : 0.011
Skin Sensitization : 0.966
Carcinogencity : 0.13
Eye Corrosion : 0.966
Eye Irritation : 0.969
Respiratory Toxicity : 0.566
Bioconcentration Factor : 2.717
IGC50 : 5.171
LC50FM : 5.598
LC50DM : 5.15
NR-AR : 0.343
NR-AR-LBD: 0.004
NR-AhR : 0.005
NR-Aromatase : 0.136
NR-ER : 0.215
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.221
SR-ARE : 0.064
SR-ATAD5 : 0.003
SR-HSE : 0.551
SR-MMP : 0.126
SR-p53 : 0.02
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 : 6.067
t1/2 : 0.298
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