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Basic Information
Basic Information
Structure Compound Image
ID TCMI06880
Ingredient name Diphenylcyclopropenone
Formula C15H10O
PubChem CID 65057
InChIKey HCIBTBXNLVOFER-UHFFFAOYSA-N
IUPAC name 2,3-diphenylcycloprop-2-en-1-one
Canonical SMILES C1=CC=C(C=C1)C2=C(C2=O)C3=CC=CC=C3
Isomeric SMILES C1=CC=C(C=C1)C2=C(C2=O)C3=CC=CC=C3
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 206.24 Volume 230.025 Density 0.896
nHA 1 nHD 0 nRot 2
nRing 3 MaxRing 6 nHet 1
Eye Irritation 0.917 fChar 0 nRig 16
Flexibility 0.125 Stereo Centers 0 TPSA 17.07
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) 206.24 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 1 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.629
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.086 H-HT 0.039 DILI 0.962
AMES 0.36 Rat Oral Acute Toxicity 0.042 FDAMDD 0.038
Skin Sensitization 0.661 Carcinogencity 0.606 Eye Corrosion 0.005
Eye Irritation 0.917 Respiratory Toxicity 0.267 Bioconcentration Factors 2.312
IGC50 4.353 LC50FM LC50DM 5.512
NR-AR 0.034 NR-AR-LBD 0.747 NR-AhR 0.875
NR-Aromatase 0.308 NR-ER 0.664 NR-ER-LBD 0.371
NR-PPAR-gamma 0.928 SR-ARE 0.6 SR-ATAD5 0.666
SR-HSE 0.215 SR-MMP 0.652
Basic Information
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