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Basic Information
Basic Information
Structure Compound Image
ID TCMI03801
Ingredient name 1,5-Anhydro-2,3,4,6-tetra-O-methyl-D-glucitol
Formula C10H20O5
PubChem CID 6432740
InChIKey SQOPNOVHKFZFPJ-AXTSPUMRSA-N
IUPAC name (2S,3R,4R,5S)-3,4,5-trimethoxy-2-(methoxymethyl)oxane
Canonical SMILES COCC1C(C(C(CO1)OC)OC)OC
Isomeric SMILES COC[C@H]1[C@H]([C@@H]([C@H](CO1)OC)OC)OC
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 220.265 Volume 216.911 Density 1.015
nHA 5 nHD 0 nRot 5
nRing 1 MaxRing 6 nHet 5
Eye Irritation 0.982 fChar 0 nRig 6
Flexibility 0.833 Stereo Centers 4 TPSA 46.15
logS 0.0 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) 220.265 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 5 Yes
Quantitative estimation of drug-likeness  :  0.656
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.243 H-HT 0.302 DILI 0.045
AMES 0.596 Rat Oral Acute Toxicity 0.143 FDAMDD 0.027
Skin Sensitization 0.911 Carcinogencity 0.527 Eye Corrosion 0.969
Eye Irritation 0.982 Respiratory Toxicity 0.139 Bioconcentration Factors 0.711
IGC50 1.824 LC50FM LC50DM 4.112
NR-AR 0.45 NR-AR-LBD 0.306 NR-AhR 0.001
NR-Aromatase 0.691 NR-ER 0.061 NR-ER-LBD 0.564
NR-PPAR-gamma 0.004 SR-ARE 0.153 SR-ATAD5 0.385
SR-HSE 0.021 SR-MMP 0.041
Basic Information
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