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Details of : Ethyl tetradecanoate
Canonical Smiles : CCCCCCCCCCCCCC(=O)OCC
Inchi Key : MMKRHZKQPFCLLS-UHFFFAOYSA-N
IUPAC : ethyl tetradecanoate
Pubchem ID : 31283
Smiles : CCCCCCCCCCCCCC(=O)OCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 256.24
Volume : 300.236
Density : 0.853
nHA : 2
nHD : 0
nRot : 14
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 14
Stereo Centers : 0
TPSA : 26.3
logS : -6.415
logP: 6.541
logD7.4 : 4.316
ABSORPTION
Caco-2 Permeability : -4.671
MDCK Permeability : 0.000018906
Pgp-inhibitor : 0.116
Pgp-substrate : 0.002
HIA : 0.001
F20% : 0.942
F30% : 0.993
DISTRIBUTION
PPB : 0.972674
VD : 1.629
BBB Penetration : 0.232
Fu : 0.0163567
METABOLISM
CYP 1A2 inhibitor : 0.846
CYP 1A2 substrate : 0.201
CYP 2C19 inhibitor : 0.578
CYP 2C19 substrate : 0.07
CYP 2C9 inhibitor : 0.385
CYP 2C9 substrate : 0.916
CYP 2D6 inhibitor : 0.137
CYP 2D6 substrate : 0.056
CYP 3A4 inhibitor : 0.374
CYP 3A4 substrate : 0.088
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MEDICINAL CHEMISTRY
QED : 0.332
SAscore : 1.701
Fsp : 0.938
MCE-18 : 0
NPscore : 0.135
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 : 0.205
H-HT : 0.013
DILI : 0.195
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.042
FDAMDD : 0.012
Skin Sensitization : 0.949
Carcinogencity : 0.08
Eye Corrosion : 0.966
Eye Irritation : 0.974
Respiratory Toxicity : 0.87
Bioconcentration Factor : 2.569
IGC50 : 5.275
LC50FM : 5.708
LC50DM : 4.922
NR-AR : 0.207
NR-AR-LBD: 0.003
NR-AhR : 0.006
NR-Aromatase : 0.045
NR-ER : 0.305
NR-ER-LBD : 0.02
NR-PPAR-gamma : 0.143
SR-ARE : 0.042
SR-ATAD5 : 0.002
SR-HSE : 0.232
SR-MMP : 0.01
SR-p53 : 0.006
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 : 5.081
t1/2 : 0.341
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