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Basic Information
Structure
ID
TCMI11414
Ingredient name
4-Aminobutanoate
Formula
C4H9NO2
PubChem CID
119
InChIKey
BTCSSZJGUNDROE-UHFFFAOYSA-N
IUPAC name
4-aminobutanoic acid
Canonical SMILES
C(CC(=O)O)CN
Isomeric SMILES
C(CC(=O)O)CN
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
103.12
Volume
103.681
Density
0.994
nHA
3
nHD
3
nRot
3
nRing
0
MaxRing
0
nHet
3
Eye Irritation
0.403
fChar
0
nRig
1
Flexibility
3
Stereo Centers
0
TPSA
63.32
logS
1.0
logP
logD
-1.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
103.12
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
3
Yes
Number of Hydrogen Bond Donors (NumHDonors)
3
Yes
Wildman-Crippen LogP value (MolLogP)
-3.0
No
Number of Rotatable Bonds (NumRotatableBonds)
3
Yes
Quantitative estimation of drug-likeness
:
0.52
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.016
H-HT
0.147
DILI
0.018
AMES
0.151
Rat Oral Acute Toxicity
0.157
FDAMDD
0.029
Skin Sensitization
0.261
Carcinogencity
0.12
Eye Corrosion
0.403
Eye Irritation
0.403
Respiratory Toxicity
0.341
Bioconcentration Factors
0.256
IGC50
2.259
LC50FM
LC50DM
3.344
NR-AR
0.024
NR-AR-LBD
0.006
NR-AhR
0.014
NR-Aromatase
0.005
NR-ER
0.065
NR-ER-LBD
0.01
NR-PPAR-gamma
0.033
SR-ARE
0.031
SR-ATAD5
0.008
SR-HSE
0.017
SR-MMP
0.007
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD10567
Hiccup
1.0024909309e-02
TCMD01835
Apraxia, Developmental Verbal
1.0038152816e-04
TCMD03762
Cardiomyopathy, Hypertrophic, Familial
1.0038152816e-04
TCMD21024
Schnitzler Syndrome
1.0038152816e-04
TCMD15643
Multiple Pulmonary Nodules
1.0072098680e-03
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