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Basic Information
Basic Information
Structure Compound Image
ID TCMI01479
Ingredient name (2r)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one
Formula C15H12O5
PubChem CID 667495
InChIKey FTVWIRXFELQLPI-CYBMUJFWSA-N
IUPAC name (2R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Canonical SMILES C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O
Isomeric SMILES C1[C@@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 272.07 Volume 267.823 Density 1.016
nHA 5 nHD 3 nRot 1
nRing 3 MaxRing 10 nHet 5
Eye Irritation 0.945 fChar 0 nRig 18
Flexibility 0.056 Stereo Centers 1 TPSA 86.99
logS -4.0 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) 272.07 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.742
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.065 H-HT 0.353 DILI 0.938
AMES 0.378 Rat Oral Acute Toxicity 0.715 FDAMDD 0.716
Skin Sensitization 0.915 Carcinogencity 0.668 Eye Corrosion 0.007
Eye Irritation 0.945 Respiratory Toxicity 0.629 Bioconcentration Factors 0.898
IGC50 4.964 LC50FM LC50DM 6.403
NR-AR 0.008 NR-AR-LBD 0.181 NR-AhR 0.941
NR-Aromatase 0.039 NR-ER 0.878 NR-ER-LBD 0.859
NR-PPAR-gamma 0.404 SR-ARE 0.792 SR-ATAD5 0.273
SR-HSE 0.697 SR-MMP 0.935
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD13489 Liver Failure, Acute 1.0012757956e-03
TCMD04255 Cervical intraepithelial neoplasia grade 1 1.0032580169e-02
TCMD08665 Fatigue Syndrome, Chronic 1.0032580169e-02
TCMD09826 Grand Mal Status Epilepticus 1.0032580169e-02
TCMD15316 mixed gliomas 1.0032580169e-02
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