Logo
  • Home
  • Syndromes
  • Formulas
  • Chinese patent drugs
  • Chinese Medicinal Materials
  • Ingredients
  • Targets
  • Diseases
  • Q&A
  • Tools
    • Data annotation
    • Data Mining
    • Enrichment analysis
    • Network localization and separation
    • Knowledge graph
  • Help
Basic Information
Basic Information
Structure Compound Image
ID TCMI03046
Ingredient name (Z)-3,4-dimethyl-5-pentylidenefuran-2(5H)-one
Formula C11H16O2
PubChem CID 6505330
InChIKey MTQPZHNZYWAXEH-YFHOEESVSA-N
IUPAC name (5Z)-3,4-dimethyl-5-pentylidenefuran-2-one
Canonical SMILES CCCCC=C1C(=C(C(=O)O1)C)C
Isomeric SMILES CCCC/C=C\1/C(=C(C(=O)O1)C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 180.247 Volume 199.927 Density 0.901
nHA 2 nHD 0 nRot 3
nRing 1 MaxRing 5 nHet 2
Eye Irritation 0.986 fChar 0 nRig 7
Flexibility 0.429 Stereo Centers 0 TPSA 26.3
logS -4.0 logP logD 4.0
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) 180.247 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 2 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.493
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.003 H-HT 0.935 DILI 0.097
AMES 0.913 Rat Oral Acute Toxicity 0.462 FDAMDD 0.026
Skin Sensitization 0.917 Carcinogencity 0.791 Eye Corrosion 0.99
Eye Irritation 0.986 Respiratory Toxicity 0.671 Bioconcentration Factors 0.354
IGC50 2.965 LC50FM LC50DM 4.144
NR-AR 0.02 NR-AR-LBD 0.004 NR-AhR 0.139
NR-Aromatase 0.16 NR-ER 0.043 NR-ER-LBD 0.011
NR-PPAR-gamma 0.02 SR-ARE 0.047 SR-ATAD5 0.007
SR-HSE 0.155 SR-MMP 0.009
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
BACK