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Basic Information
Basic Information
Structure Compound Image
ID TCMI36325
Ingredient name beta-D-Ribofuranose
Formula C5H10O5
PubChem CID 447347
InChIKey HMFHBZSHGGEWLO-TXICZTDVSA-N
IUPAC name (2R,3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol
Canonical SMILES C(C1C(C(C(O1)O)O)O)O
Isomeric SMILES C([C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 150.13 Volume 130.431 Density 1.15
nHA 5 nHD 4 nRot 1
nRing 1 MaxRing 5 nHet 5
Eye Irritation 0.925 fChar 0 nRig 5
Flexibility 0.2 Stereo Centers 4 TPSA 90.15
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) 150.13 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 4 Yes
Wildman-Crippen LogP value (MolLogP) -2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.329
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.043 H-HT 0.047 DILI 0.082
AMES 0.682 Rat Oral Acute Toxicity 0.111 FDAMDD 0.003
Skin Sensitization 0.355 Carcinogencity 0.033 Eye Corrosion 0.007
Eye Irritation 0.925 Respiratory Toxicity 0.038 Bioconcentration Factors 0.353
IGC50 1.056 LC50FM LC50DM 2.261
NR-AR 0.679 NR-AR-LBD 0.039 NR-AhR 0.008
NR-Aromatase 0.004 NR-ER 0.32 NR-ER-LBD 0.178
NR-PPAR-gamma 0.003 SR-ARE 0.058 SR-ATAD5 0.013
SR-HSE 0.012 SR-MMP 0.005
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD13205 Leukemia, Lymphocytic, Chronic, B-Cell 1.0022009453e-03
TCMD00615 Acyl-Coa Dehydrogenase, Short-Chain, Deficiency of 1.0032521161e-02
TCMD01140 Alcohol-Related Birth Defects 1.0032521161e-02
TCMD03747 Cardiomyopathy, Familial Hypertrophic, 3 1.0032521161e-02
TCMD03789 CARNITINE PALMITOYLTRANSFERASE II DEFICIENCY, INFANTILE 1.0032521161e-02
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