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Basic Information
Basic Information
Structure Compound Image
ID TCMI16712
Ingredient name alpha-L-gulopyranose
Formula C6H12O6
PubChem CID 444314
InChIKey WQZGKKKJIJFFOK-BYIBVSMXSA-N
IUPAC name (2R,3S,4S,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
Canonical SMILES C(C1C(C(C(C(O1)O)O)O)O)O
Isomeric SMILES C([C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 180.16 Volume 156.517 Density 1.15
nHA 6 nHD 5 nRot 1
nRing 1 MaxRing 6 nHet 6
Eye Irritation 0.855 fChar 0 nRig 6
Flexibility 0.167 Stereo Centers 5 TPSA 110.38
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) 180.16 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 5 Yes
Wildman-Crippen LogP value (MolLogP) -2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.29
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.076 H-HT 0.083 DILI 0.035
AMES 0.167 Rat Oral Acute Toxicity 0.035 FDAMDD 0.002
Skin Sensitization 0.431 Carcinogencity 0.04 Eye Corrosion 0.013
Eye Irritation 0.855 Respiratory Toxicity 0.032 Bioconcentration Factors 0.072
IGC50 0.63 LC50FM LC50DM 1.632
NR-AR 0.076 NR-AR-LBD 0.019 NR-AhR 0.005
NR-Aromatase 0.004 NR-ER 0.477 NR-ER-LBD 0.028
NR-PPAR-gamma 0.002 SR-ARE 0.032 SR-ATAD5 0.008
SR-HSE 0.001 SR-MMP 0.008
Basic Information
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