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Details of : Ethyl-Laurate
Canonical Smiles : CCCCCCCCCCCC(=O)OCC
Inchi Key : MMXKVMNBHPAILY-UHFFFAOYSA-N
IUPAC : ethyl dodecanoate
Pubchem ID : 7800
Smiles : CCCCCCCCCCCC(=O)OCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 228.21
Volume : 265.644
Density : 0.859
nHA : 2
nHD : 0
nRot : 12
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 12
Stereo Centers : 0
TPSA : 26.3
logS : -5.577
logP: 5.541
logD7.4 : 4.183
ABSORPTION
Caco-2 Permeability : -4.575
MDCK Permeability : 0.000022167
Pgp-inhibitor : 0.47
Pgp-substrate : 0.002
HIA : 0.001
F20% : 0.954
F30% : 0.988
DISTRIBUTION
PPB : 0.969025
VD : 1.1
BBB Penetration : 0.431
Fu : 0.0218027
METABOLISM
CYP 1A2 inhibitor : 0.946
CYP 1A2 substrate : 0.218
CYP 2C19 inhibitor : 0.686
CYP 2C19 substrate : 0.108
CYP 2C9 inhibitor : 0.516
CYP 2C9 substrate : 0.895
CYP 2D6 inhibitor : 0.095
CYP 2D6 substrate : 0.07
CYP 3A4 inhibitor : 0.357
CYP 3A4 substrate : 0.111
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MEDICINAL CHEMISTRY
QED : 0.385
SAscore : 1.648
Fsp : 0.929
MCE-18 : 0
NPscore : 0.152
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 : 0.157
H-HT : 0.015
DILI : 0.152
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.05
FDAMDD : 0.013
Skin Sensitization : 0.942
Carcinogencity : 0.106
Eye Corrosion : 0.968
Eye Irritation : 0.979
Respiratory Toxicity : 0.787
Bioconcentration Factor : 1.996
IGC50 : 5.054
LC50FM : 5.391
LC50DM : 4.549
NR-AR : 0.155
NR-AR-LBD: 0.003
NR-AhR : 0.005
NR-Aromatase : 0.034
NR-ER : 0.257
NR-ER-LBD : 0.015
NR-PPAR-gamma : 0.107
SR-ARE : 0.032
SR-ATAD5 : 0.003
SR-HSE : 0.208
SR-MMP : 0.008
SR-p53 : 0.005
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 : 5.867
t1/2 : 0.486
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