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 TCMI07139
Ingredient name (3R)-3,5-dihydroxy-6-methyl-2,3-dihydropyran-4-one
Formula C6H8O4
PubChem CID 98058914
InChIKey VOLMSPGWNYJHQQ-SCSAIBSYSA-N
IUPAC name (3R)-3,5-dihydroxy-6-methyl-2,3-dihydropyran-4-one
Canonical SMILES CC1=C(C(=O)C(CO1)O)O
Isomeric SMILES CC1=C(C(=O)[C@@H](CO1)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 144.12 Volume 133.664 Density 1.078
nHA 4 nHD 2 nRot 0
nRing 1 MaxRing 6 nHet 4
Eye Irritation 0.638 fChar 0 nRig 7
Flexibility 0 Stereo Centers 1 TPSA 66.76
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) 144.12 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.491
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.011 H-HT 0.234 DILI 0.747
AMES 0.88 Rat Oral Acute Toxicity 0.569 FDAMDD 0.026
Skin Sensitization 0.525 Carcinogencity 0.031 Eye Corrosion 0.138
Eye Irritation 0.638 Respiratory Toxicity 0.191 Bioconcentration Factors 0.258
IGC50 2.41 LC50FM LC50DM 3.164
NR-AR 0.041 NR-AR-LBD 0.017 NR-AhR 0.02
NR-Aromatase 0.019 NR-ER 0.134 NR-ER-LBD 0.006
NR-PPAR-gamma 0.003 SR-ARE 0.09 SR-ATAD5 0.008
SR-HSE 0.021 SR-MMP 0.006
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
BACK