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Basic Information
Basic Information
Structure Compound Image
ID TCMI24845
Ingredient name Glu-Tyr
Formula C14H18N2O6
PubChem CID 515717
InChIKey YSWHPLCDIMUKFE-QWRGUYRKSA-N
IUPAC name (4S)-4-amino-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
Canonical SMILES C1=CC(=CC=C1CC(C(=O)O)NC(=O)C(CCC(=O)O)N)O
Isomeric SMILES C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)N)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 310.306 Volume 301.06 Density 1.03
nHA 8 nHD 6 nRot 9
nRing 1 MaxRing 6 nHet 8
Eye Irritation 0.062 fChar 0 nRig 9
Flexibility 1 Stereo Centers 2 TPSA 149.95
logS -2.0 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) 310.306 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 8 Yes
Number of Hydrogen Bond Donors (NumHDonors) 6 Yes
Wildman-Crippen LogP value (MolLogP) -2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 9 Yes
Quantitative estimation of drug-likeness  :  0.442
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.016 H-HT 0.074 DILI 0.03
AMES 0.025 Rat Oral Acute Toxicity 0.04 FDAMDD 0.033
Skin Sensitization 0.297 Carcinogencity 0.346 Eye Corrosion 0.005
Eye Irritation 0.062 Respiratory Toxicity 0.07 Bioconcentration Factors 0.219
IGC50 2.94 LC50FM LC50DM 3.535
NR-AR 0.152 NR-AR-LBD 0.478 NR-AhR 0.067
NR-Aromatase 0.009 NR-ER 0.254 NR-ER-LBD 0.334
NR-PPAR-gamma 0.054 SR-ARE 0.031 SR-ATAD5 0.007
SR-HSE 0.012 SR-MMP 0.057
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD19451 Primary malignant neoplasm 1.0001980252e-02
TCMD07581 Endocervical Carcinoma 1.0400745750e-02
TCMD13129 LEOPARD Syndrome 1.0400745750e-02
TCMD05991 Craniofacial dysostosis type 1 1.0806964761e-03
TCMD17045 Noonan Syndrome and Noonan-Related Syndrome 1.0806964761e-03
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