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Details of : Ethyl-Lactate
Canonical Smiles : CCOC(=O)C(C)O
Inchi Key : LZCLXQDLBQLTDK-UHFFFAOYSA-N
IUPAC : ethyl 2-hydroxypropanoate
Pubchem ID : 7344
Smiles : CCOC(=O)C(C)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 118.06
Volume : 118.771
Density : 0.994
nHA : 3
nHD : 1
nRot : 3
nRing : 0
Max Ring : 0
nHet: 3
fChar : 0
nRig : 1
Flexibility : 3
Stereo Centers : 1
TPSA : 46.53
logS : 0.558
logP: 0.055
logD7.4 : 0.143
ABSORPTION
Caco-2 Permeability : -4.326
MDCK Permeability : 0.000594146
Pgp-inhibitor : 0
Pgp-substrate : 0.004
HIA : 0.003
F20% : 0.01
F30% : 0.899
DISTRIBUTION
PPB : 0.0704109
VD : 0.908
BBB Penetration : 0.782
Fu : 0.862856
METABOLISM
CYP 1A2 inhibitor : 0.231
CYP 1A2 substrate : 0.348
CYP 2C19 inhibitor : 0.046
CYP 2C19 substrate : 0.765
CYP 2C9 inhibitor : 0.007
CYP 2C9 substrate : 0.36
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.265
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.234
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MEDICINAL CHEMISTRY
QED : 0.516
SAscore : 2.503
Fsp : 0.8
MCE-18 : 2
NPscore : -0.005
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 : 0.038
H-HT : 0.016
DILI : 0.099
AMES Toxicity : 0.018
Rat Oral Acute Toxicity : 0.008
FDAMDD : 0.01
Skin Sensitization : 0.184
Carcinogencity : 0.012
Eye Corrosion : 0.653
Eye Irritation : 0.985
Respiratory Toxicity : 0.072
Bioconcentration Factor : 0.424
IGC50 : 1.296
LC50FM : 2.971
LC50DM : 2.122
NR-AR : 0.384
NR-AR-LBD: 0.014
NR-AhR : 0.007
NR-Aromatase : 0.006
NR-ER : 0.13
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.004
SR-ARE : 0.033
SR-ATAD5 : 0.008
SR-HSE : 0.016
SR-MMP : 0.004
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 1
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 : 5.857
t1/2 : 0.803
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