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Basic Information
Basic Information
Structure Compound Image
ID TCMI24534
Ingredient name Grycerol 2-O-fucopyranoside
Formula C9H18O7
PubChem CID 101159096
InChIKey ZVTDSJFUFCKPJJ-VDTAYCBBSA-N
IUPAC name (2R,3S,4R,5S,6S)-2-(1,3-dihydroxypropan-2-yloxy)-6-methyloxane-3,4,5-triol
Canonical SMILES CC1C(C(C(C(O1)OC(CO)CO)O)O)O
Isomeric SMILES C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC(CO)CO)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 238.23 Volume 217.195 Density 1.096
nHA 7 nHD 5 nRot 4
nRing 1 MaxRing 6 nHet 7
Eye Irritation 0.541 fChar 0 nRig 6
Flexibility 0.667 Stereo Centers 5 TPSA 119.61
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) 238.23 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 7 Yes
Number of Hydrogen Bond Donors (NumHDonors) 5 Yes
Wildman-Crippen LogP value (MolLogP) -2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.358
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.098 H-HT 0.101 DILI 0.071
AMES 0.348 Rat Oral Acute Toxicity 0.024 FDAMDD 0.001
Skin Sensitization 0.263 Carcinogencity 0.051 Eye Corrosion 0.004
Eye Irritation 0.541 Respiratory Toxicity 0.023 Bioconcentration Factors 0.098
IGC50 0.686 LC50FM LC50DM 1.16
NR-AR 0.367 NR-AR-LBD 0.023 NR-AhR 0.005
NR-Aromatase 0.006 NR-ER 0.383 NR-ER-LBD 0.104
NR-PPAR-gamma 0.003 SR-ARE 0.063 SR-ATAD5 0.015
SR-HSE 0.006 SR-MMP 0.005
Basic Information
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