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 TCMI07186
Ingredient name 2,6-Dideoxy-D-altrose
Formula C6H12O4
PubChem CID 94168
InChIKey JWFRNGYBHLBCMB-NGJCXOISSA-N
IUPAC name (3S,4R,5R)-3,4,5-trihydroxyhexanal
Canonical SMILES CC(C(C(CC=O)O)O)O
Isomeric SMILES C[C@H]([C@H]([C@H](CC=O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 148.16 Volume 144.857 Density 1.022
nHA 4 nHD 3 nRot 4
nRing 0 MaxRing 0 nHet 4
Eye Irritation 0.958 fChar 0 nRig 1
Flexibility 4 Stereo Centers 3 TPSA 77.76
logS 0.0 logP logD -2.0
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) 148.16 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) -1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.432
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.052 H-HT 0.026 DILI 0.025
AMES 0.073 Rat Oral Acute Toxicity 0.016 FDAMDD 0.007
Skin Sensitization 0.821 Carcinogencity 0.014 Eye Corrosion 0.505
Eye Irritation 0.958 Respiratory Toxicity 0.793 Bioconcentration Factors 0.481
IGC50 1.6 LC50FM LC50DM 2.245
NR-AR 0.034 NR-AR-LBD 0.004 NR-AhR 0.008
NR-Aromatase 0.01 NR-ER 0.168 NR-ER-LBD 0.014
NR-PPAR-gamma 0.003 SR-ARE 0.03 SR-ATAD5 0.009
SR-HSE 0.008 SR-MMP 0.006
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
BACK