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Basic Information
Basic Information
Structure Compound Image
ID TCMI01550
Ingredient name (3S)-3-hydroxy-D-aspartic acid
Formula C4H7NO5
PubChem CID 6603868
InChIKey YYLQUHNPNCGKJQ-NCGGTJAESA-N
IUPAC name (2R,3S)-2-amino-3-hydroxybutanedioic acid
Canonical SMILES C(C(C(=O)O)O)(C(=O)O)N
Isomeric SMILES [C@@H]([C@@H](C(=O)O)O)(C(=O)O)N
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 149.03 Volume 127.415 Density 1.17
nHA 6 nHD 5 nRot 3
nRing 0 MaxRing 0 nHet 6
Eye Irritation 0.331 fChar 0 nRig 2
Flexibility 1.5 Stereo Centers 2 TPSA 120.85
logS -1.0 logP logD 0.0
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) 149.03 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 5 Yes
Wildman-Crippen LogP value (MolLogP) -3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.363
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.014 H-HT 0.063 DILI 0.037
AMES 0.026 Rat Oral Acute Toxicity 0.019 FDAMDD 0.001
Skin Sensitization 0.411 Carcinogencity 0.009 Eye Corrosion 0.088
Eye Irritation 0.331 Respiratory Toxicity 0.168 Bioconcentration Factors -0.054
IGC50 2.366 LC50FM LC50DM 2.885
NR-AR 0.387 NR-AR-LBD 0.021 NR-AhR 0.008
NR-Aromatase 0.005 NR-ER 0.188 NR-ER-LBD 0.012
NR-PPAR-gamma 0.013 SR-ARE 0.023 SR-ATAD5 0.004
SR-HSE 0.006 SR-MMP 0.012
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD20466 Respiratory Distress Syndrome, Newborn 1.0022303695e-02
TCMD00691 Adenoma 1.0032521161e-02
TCMD07923 Epileptic encephalopathy 1.0032521161e-02
TCMD23175 Thyroid Neoplasm 1.0056081770e-02
TCMD16306 Nephritis, Interstitial 1.0115845713e-02
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