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Details of : 2-Hydroxyethanoic acid
Canonical Smiles : C(C(=O)O)O
Inchi Key : AEMRFAOFKBGASW-UHFFFAOYSA-N
IUPAC : 2-hydroxyacetic acid
Pubchem ID : 757
Smiles : O=C(O)CO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 76.02
Volume : 66.883
Density : 1.137
nHA : 3
nHD : 2
nRot : 1
nRing : 0
Max Ring : 0
nHet: 3
fChar : 0
nRig : 1
Flexibility : 1
Stereo Centers : 0
TPSA : 57.53
logS : 0.645
logP: -1.314
logD7.4 : -1.018
ABSORPTION
Caco-2 Permeability : -5.63
MDCK Permeability : 0.00668271
Pgp-inhibitor : 0
Pgp-substrate : 0.009
HIA : 0.009
F20% : 0.004
F30% : 0.007
DISTRIBUTION
PPB : 0.0944598
VD : 0.266
BBB Penetration : 0.947
Fu : 0.813229
METABOLISM
CYP 1A2 inhibitor : 0.015
CYP 1A2 substrate : 0.064
CYP 2C19 inhibitor : 0.023
CYP 2C19 substrate : 0.059
CYP 2C9 inhibitor : 0.005
CYP 2C9 substrate : 0.284
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.203
CYP 3A4 inhibitor : 0.009
CYP 3A4 substrate : 0.028
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MEDICINAL CHEMISTRY
QED : 0.424
SAscore : 1.988
Fsp : 0.5
MCE-18 : 0
NPscore : 0.906
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 : 0.025
H-HT : 0.057
DILI : 0.242
AMES Toxicity : 0.044
Rat Oral Acute Toxicity : 0.289
FDAMDD : 0.01
Skin Sensitization : 0.323
Carcinogencity : 0.037
Eye Corrosion : 0.983
Eye Irritation : 0.994
Respiratory Toxicity : 0.084
Bioconcentration Factor : 0.216
IGC50 : 1.834
LC50FM : 2.461
LC50DM : 2.831
NR-AR : 0.009
NR-AR-LBD: 0.009
NR-AhR : 0.011
NR-Aromatase : 0.004
NR-ER : 0.063
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.01
SR-ARE : 0.043
SR-ATAD5 : 0.005
SR-HSE : 0.007
SR-MMP : 0.007
SR-p53 : 0.003
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 : 3.763
t1/2 : 0.875
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