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Details of : Ethyl-Valerianate
Canonical Smiles : CCCCC(=O)OCC
Inchi Key : ICMAFTSLXCXHRK-UHFFFAOYSA-N
IUPAC : ethyl pentanoate
Pubchem ID : 10882
Smiles : CCCCC(=O)OCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 130.1
Volume : 144.572
Density : 0.9
nHA : 2
nHD : 0
nRot : 5
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 5
Stereo Centers : 0
TPSA : 26.3
logS : -1.947
logP: 2.393
logD7.4 : 2.192
ABSORPTION
Caco-2 Permeability : -4.242
MDCK Permeability : 0.0000336252
Pgp-inhibitor : 0.053
Pgp-substrate : 0.002
HIA : 0.002
F20% : 0.023
F30% : 0.747
DISTRIBUTION
PPB : 0.659599
VD : 0.605
BBB Penetration : 0.986
Fu : 0.4653
METABOLISM
CYP 1A2 inhibitor : 0.971
CYP 1A2 substrate : 0.737
CYP 2C19 inhibitor : 0.64
CYP 2C19 substrate : 0.709
CYP 2C9 inhibitor : 0.283
CYP 2C9 substrate : 0.622
CYP 2D6 inhibitor : 0.035
CYP 2D6 substrate : 0.191
CYP 3A4 inhibitor : 0.036
CYP 3A4 substrate : 0.236
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MEDICINAL CHEMISTRY
QED : 0.542
SAscore : 1.536
Fsp : 0.857
MCE-18 : 0
NPscore : -0.062
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.035
H-HT : 0.024
DILI : 0.135
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.054
FDAMDD : 0.017
Skin Sensitization : 0.666
Carcinogencity : 0.277
Eye Corrosion : 0.972
Eye Irritation : 0.986
Respiratory Toxicity : 0.115
Bioconcentration Factor : 0.549
IGC50 : 2.885
LC50FM : 3.739
LC50DM : 3.608
NR-AR : 0.058
NR-AR-LBD: 0.004
NR-AhR : 0.006
NR-Aromatase : 0.009
NR-ER : 0.082
NR-ER-LBD : 0.01
NR-PPAR-gamma : 0.006
SR-ARE : 0.017
SR-ATAD5 : 0.004
SR-HSE : 0.034
SR-MMP : 0.003
SR-p53 : 0.003
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 : 9.967
t1/2 : 0.845
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