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Basic Information
Basic Information
Structure Compound Image
ID TCMI09799
Ingredient name 3-(3,4-dimethoxyphenyl)-7-hydroxy-4-methyl-2H-chromen-2-one
Formula C18H16O5
PubChem CID 5393158
InChIKey AQGVQGLSKSEDGI-UHFFFAOYSA-N
IUPAC name 3-(3,4-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one
Canonical SMILES CC1=C(C(=O)OC2=C1C=CC(=C2)O)C3=CC(=C(C=C3)OC)OC
Isomeric SMILES CC1=C(C(=O)OC2=C1C=CC(=C2)O)C3=CC(=C(C=C3)OC)OC
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 312.3 Volume 317.074 Density 0.984
nHA 5 nHD 1 nRot 3
nRing 3 MaxRing 10 nHet 5
Eye Irritation 0.421 fChar 0 nRig 18
Flexibility 0.167 Stereo Centers 0 TPSA 68.9
logS -4.0 logP logD 3.0
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) 312.3 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.75
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.063 H-HT 0.458 DILI 0.943
AMES 0.051 Rat Oral Acute Toxicity 0.063 FDAMDD 0.666
Skin Sensitization 0.179 Carcinogencity 0.078 Eye Corrosion 0.007
Eye Irritation 0.421 Respiratory Toxicity 0.13 Bioconcentration Factors 2.049
IGC50 4.723 LC50FM LC50DM 6.241
NR-AR 0.07 NR-AR-LBD 0.051 NR-AhR 0.897
NR-Aromatase 0.834 NR-ER 0.784 NR-ER-LBD 0.827
NR-PPAR-gamma 0.075 SR-ARE 0.87 SR-ATAD5 0.776
SR-HSE 0.108 SR-MMP 0.896
Basic Information
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