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Basic Information
Basic Information
Structure Compound Image
ID TCMI17475
Ingredient name (3S)-3-azaniumyl-4-hydroxy-4-oxobutanoate
Formula C4H7NO4
PubChem CID 44367445
InChIKey CKLJMWTZIZZHCS-REOHCLBHSA-N
IUPAC name (3S)-3-azaniumyl-4-hydroxy-4-oxobutanoate
Canonical SMILES C(C(C(=O)O)N)C(=O)O
Isomeric SMILES C([C@@H](C(=O)O)[NH3+])C(=O)[O-]
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 133.04 Volume 118.625 Density 1.122
nHA 5 nHD 4 nRot 3
nRing 0 MaxRing 0 nHet 5
Eye Irritation 0.576 fChar 0 nRig 2
Flexibility 1.5 Stereo Centers 1 TPSA 100.62
logS -1.0 logP logD -1.0
Basic Information
Drug-likeness
Info
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term Value Judgment
The average molecular weight (MolWt) 133.04 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 4 Yes
Wildman-Crippen LogP value (MolLogP) -3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.452
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.01 H-HT 0.209 DILI 0.02
AMES 0.048 Rat Oral Acute Toxicity 0.049 FDAMDD 0.007
Skin Sensitization 0.447 Carcinogencity 0.078 Eye Corrosion 0.883
Eye Irritation 0.576 Respiratory Toxicity 0.094 Bioconcentration Factors 0.088
IGC50 2.433 LC50FM LC50DM 3.18
NR-AR 0.042 NR-AR-LBD 0.227 NR-AhR 0.01
NR-Aromatase 0.007 NR-ER 0.182 NR-ER-LBD 0.104
NR-PPAR-gamma 0.011 SR-ARE 0.019 SR-ATAD5 0.004
SR-HSE 0.005 SR-MMP 0.012
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD01149 Alcoholic Liver Cirrhosis 1.0011509649e-03
TCMD11255 Hypoglycemic coma 1.0011509649e-03
TCMD22937 Testicular Diseases 1.0014006192e-02
TCMD02101 Athletic Injuries 1.0048294399e-02
TCMD17758 Ovarian Hyperstimulation Syndrome 1.0183795420e-03
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