Logo
  • Home
  • Syndromes
  • Formulas
  • Chinese patent drugs
  • Chinese Medicinal Materials
  • Ingredients
  • Targets
  • Diseases
  • Q&A
  • Tools
    • Data annotation
    • Data Mining
    • Enrichment analysis
    • Network localization and separation
    • Knowledge graph
  • Help
Basic Information
Basic Information
Structure Compound Image
ID TCMI05708
Ingredient name Glutathione
Formula C10H17N3O6S
PubChem CID 124886
InChIKey RWSXRVCMGQZWBV-WDSKDSINSA-N
IUPAC name (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
Canonical SMILES C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
Isomeric SMILES C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 307.33 Volume 275.211 Density 1.116
nHA 9 nHD 6 nRot 11
nRing 0 MaxRing 0 nHet 10
Eye Irritation 0.044 fChar 0 nRig 4
Flexibility 2.75 Stereo Centers 2 TPSA 158.82
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) 307.33 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 9 Yes
Number of Hydrogen Bond Donors (NumHDonors) 6 Yes
Wildman-Crippen LogP value (MolLogP) -3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 11 Yes
Quantitative estimation of drug-likeness  :  0.263
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.009 H-HT 0.033 DILI 0.012
AMES 0.937 Rat Oral Acute Toxicity 0.014 FDAMDD 0.005
Skin Sensitization 0.384 Carcinogencity 0.03 Eye Corrosion 0.003
Eye Irritation 0.044 Respiratory Toxicity 0.441 Bioconcentration Factors 0.117
IGC50 2.486 LC50FM LC50DM 3.605
NR-AR 0.854 NR-AR-LBD 0.211 NR-AhR 0.004
NR-Aromatase 0.009 NR-ER 0.644 NR-ER-LBD 0.57
NR-PPAR-gamma 0.012 SR-ARE 0.088 SR-ATAD5 0.002
SR-HSE 0.006 SR-MMP 0.008
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD15517 Mucopolysaccharidosis III 1.0065228481e-05
TCMD09706 Glycogen Storage Disease Type II, Infantile 1.0074924484e-08
TCMD00507 acute myeloid leukaemia 1.0129053885e-02
TCMD16959 Non-small cell lung cancer stage I 1.0309432050e-02
TCMD10763 human immunodeficiency virus disease 1.0488670847e-03
  • «
  • 1
  • 2
  • 3
  • …
  • 31
  • »
BACK