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Basic Information
Basic Information
Structure Compound Image
ID TCMI05955
Ingredient name Phenyl beta-D-glucopyranoside
Formula C12H16O6
PubChem CID 65080
InChIKey NEZJDVYDSZTRFS-RMPHRYRLSA-N
IUPAC name (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
Canonical SMILES C1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O
Isomeric SMILES C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 256.25 Volume 243.827 Density 1.05
nHA 6 nHD 4 nRot 3
nRing 2 MaxRing 6 nHet 6
Eye Irritation 0.868 fChar 0 nRig 12
Flexibility 0.25 Stereo Centers 5 TPSA 99.38
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) 256.25 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 4 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.546
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.094 H-HT 0.032 DILI 0.069
AMES 0.201 Rat Oral Acute Toxicity 0.033 FDAMDD 0.002
Skin Sensitization 0.411 Carcinogencity 0.461 Eye Corrosion 0.035
Eye Irritation 0.868 Respiratory Toxicity 0.038 Bioconcentration Factors 0.51
IGC50 2.205 LC50FM LC50DM 3.417
NR-AR 0.185 NR-AR-LBD 0.181 NR-AhR 0.011
NR-Aromatase 0.009 NR-ER 0.362 NR-ER-LBD 0.038
NR-PPAR-gamma 0.003 SR-ARE 0.034 SR-ATAD5 0.012
SR-HSE 0.004 SR-MMP 0.014
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD13524 Locally advanced breast cancer 1.0140077795e-03
TCMD16671 Neuromuscular inhibition 1.0140077795e-03
TCMD04749 Chronic hepatitis C genotype 1 1.0212531662e-02
TCMD05899 Coronary microvascular dysfunction 1.0212531662e-02
TCMD13776 Lymphocyte Rich Classical Hodgkin Lymphoma 1.0212531662e-02
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