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Basic Information
Basic Information
Structure Compound Image
ID TCMI02829
Ingredient name 7-Methoxy-8-[(E)-3-methyl-1,3-butadienyl]coumarin
Formula C15H14O3
PubChem CID 13917396
InChIKey PJCYDTKNZVGNGP-QPJJXVBHSA-N
IUPAC name 7-methoxy-8-[(1E)-3-methylbuta-1,3-dienyl]chromen-2-one
Canonical SMILES CC(=C)C=CC1=C(C=CC2=C1OC(=O)C=C2)OC
Isomeric SMILES CC(=C)/C=C/C1=C(C=CC2=C1OC(=O)C=C2)OC
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 242.274 Volume 258.799 Density 0.935
nHA 3 nHD 0 nRot 3
nRing 2 MaxRing 10 nHet 3
Eye Irritation 0.908 fChar 0 nRig 14
Flexibility 0.214 Stereo Centers 0 TPSA 39.44
logS -5.0 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) 242.274 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.611
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.005 H-HT 0.719 DILI 0.958
AMES 0.746 Rat Oral Acute Toxicity 0.085 FDAMDD 0.58
Skin Sensitization 0.538 Carcinogencity 0.942 Eye Corrosion 0.157
Eye Irritation 0.908 Respiratory Toxicity 0.601 Bioconcentration Factors 1.463
IGC50 3.897 LC50FM LC50DM 4.949
NR-AR 0.029 NR-AR-LBD 0.656 NR-AhR 0.887
NR-Aromatase 0.861 NR-ER 0.236 NR-ER-LBD 0.646
NR-PPAR-gamma 0.927 SR-ARE 0.605 SR-ATAD5 0.891
SR-HSE 0.393 SR-MMP 0.138
Basic Information
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