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Details of : Ethyl hexadecanoate
Canonical Smiles : CCCCCCCCCCCCCCCC(=O)OCC
Inchi Key : XIRNKXNNONJFQO-UHFFFAOYSA-N
IUPAC : ethyl hexadecanoate
Pubchem ID : 12366
Smiles : CCCCCCCCCCCCCCCC(=O)OCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 284.27
Volume : 334.828
Density : 0.849
nHA : 2
nHD : 0
nRot : 16
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 16
Stereo Centers : 0
TPSA : 26.3
logS : -6.767
logP: 7.448
logD7.4 : 4.408
ABSORPTION
Caco-2 Permeability : -4.764
MDCK Permeability : 0.0000166725
Pgp-inhibitor : 0.021
Pgp-substrate : 0.001
HIA : 0.001
F20% : 0.909
F30% : 0.996
DISTRIBUTION
PPB : 0.97491
VD : 2.175
BBB Penetration : 0.139
Fu : 0.0150832
METABOLISM
CYP 1A2 inhibitor : 0.553
CYP 1A2 substrate : 0.19
CYP 2C19 inhibitor : 0.488
CYP 2C19 substrate : 0.064
CYP 2C9 inhibitor : 0.247
CYP 2C9 substrate : 0.931
CYP 2D6 inhibitor : 0.185
CYP 2D6 substrate : 0.044
CYP 3A4 inhibitor : 0.339
CYP 3A4 substrate : 0.069
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MEDICINAL CHEMISTRY
QED : 0.271
SAscore : 1.756
Fsp : 0.944
MCE-18 : 0
NPscore : 0.122
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 : 0.249
H-HT : 0.011
DILI : 0.233
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.035
FDAMDD : 0.012
Skin Sensitization : 0.955
Carcinogencity : 0.059
Eye Corrosion : 0.965
Eye Irritation : 0.967
Respiratory Toxicity : 0.901
Bioconcentration Factor : 2.358
IGC50 : 5.489
LC50FM : 5.951
LC50DM : 5.256
NR-AR : 0.197
NR-AR-LBD: 0.003
NR-AhR : 0.006
NR-Aromatase : 0.062
NR-ER : 0.325
NR-ER-LBD : 0.028
NR-PPAR-gamma : 0.136
SR-ARE : 0.056
SR-ATAD5 : 0.003
SR-HSE : 0.258
SR-MMP : 0.012
SR-p53 : 0.007
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 : 4.647
t1/2 : 0.232
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