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Basic Information
Basic Information
Structure Compound Image
ID TCMI13341
Ingredient name (3E)-3-hexa-2,4-diynylidenespiro[4.4]non-1-ene-4,9-dione
Formula C15H12O2
PubChem CID 5318038
InChIKey BHWCDCASVQVNOX-KPKJPENVSA-N
IUPAC name (3E)-3-hexa-2,4-diynylidenespiro[4.4]non-1-ene-4,9-dione
Canonical SMILES CC#CC#CC=C1C=CC2(C1=O)CCCC2=O
Isomeric SMILES CC#CC#C/C=C/1\C=CC2(C1=O)CCCC2=O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 224.25 Volume 247.372 Density 0.906
nHA 2 nHD 0 nRot 0
nRing 2 MaxRing 5 nHet 2
Eye Irritation 0.041 fChar 0 nRig 15
Flexibility 0 Stereo Centers 1 TPSA 34.14
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) 224.25 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 2 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.357
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.005 H-HT 0.965 DILI 0.933
AMES 0.607 Rat Oral Acute Toxicity 0.293 FDAMDD 0.842
Skin Sensitization 0.489 Carcinogencity 0.921 Eye Corrosion 0.004
Eye Irritation 0.041 Respiratory Toxicity 0.928 Bioconcentration Factors 0.486
IGC50 5.045 LC50FM LC50DM 5.497
NR-AR 0.017 NR-AR-LBD 0.951 NR-AhR 0.58
NR-Aromatase 0.904 NR-ER 0.166 NR-ER-LBD 0.737
NR-PPAR-gamma 0.97 SR-ARE 0.981 SR-ATAD5 0.983
SR-HSE 0.822 SR-MMP 0.78
Basic Information
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