Canonical Smiles : C(C(=O)O)N
Inchi Key : DHMQDGOQFOQNFH-UHFFFAOYSA-N
IUPAC : 2-aminoacetic acid
Pubchem ID : 750
Smiles : NCC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 75.03
Volume : 69.089
Density : 1.086
nHA : 3
nHD : 3
nRot : 1
nRing : 0
Max Ring : 0
nHet: 3
fChar : 0
nRig : 1
Flexibility : 1
Stereo Centers : 0
TPSA : 63.32
logS : 0.434
logP: -2.931
logD7.4 : -1.294
ABSORPTION
Caco-2 Permeability : -5.766
MDCK Permeability : 0.0044286
Pgp-inhibitor : 0.001
Pgp-substrate : 0.007
HIA : 0.008
F20% : 0.002
F30% : 0.001
DISTRIBUTION
PPB : 0.0854772
VD : 0.541
BBB Penetration : 0.228
Fu : 0.860024
METABOLISM
CYP 1A2 inhibitor : 0.012
CYP 1A2 substrate : 0.073
CYP 2C19 inhibitor : 0.032
CYP 2C19 substrate : 0.056
CYP 2C9 inhibitor : 0.017
CYP 2C9 substrate : 0.767
CYP 2D6 inhibitor : 0.015
CYP 2D6 substrate : 0.251
CYP 3A4 inhibitor : 0.012
CYP 3A4 substrate : 0.035
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MEDICINAL CHEMISTRY
QED : 0.421
SAscore : 2.052
Fsp : 0.5
MCE-18 : 0
NPscore : 0.45
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 : 0.016
H-HT : 0.103
DILI : 0.021
AMES Toxicity : 0.156
Rat Oral Acute Toxicity : 0.192
FDAMDD : 0.013
Skin Sensitization : 0.293
Carcinogencity : 0.107
Eye Corrosion : 0.689
Eye Irritation : 0.194
Respiratory Toxicity : 0.353
Bioconcentration Factor : 0.139
IGC50 : 2.052
LC50FM : 2.475
LC50DM : 3.328
NR-AR : 0.02
NR-AR-LBD: 0.008
NR-AhR : 0.011
NR-Aromatase : 0.004
NR-ER : 0.052
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.006
SR-ARE : 0.021
SR-ATAD5 : 0.006
SR-HSE : 0.009
SR-MMP : 0.007
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 4.173
t1/2 : 0.766
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