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Basic Information
Basic Information
Structure Compound Image
ID TCMI02682
Ingredient name (e)-6-methyl-3,5-heptadien-2-one
Formula C10H16O
PubChem CID 5319674
InChIKey QFGBSMZKZAHNKE-SOFGYWHQSA-N,KSKXSFZGARKWOW-GQCTYLIASA-N
IUPAC name (4E)-8-methylnona-4,7-dien-3-one
Canonical SMILES CC(=CC=CC(=O)C)C
Isomeric SMILES CCC(=O)/C=C/CC=C(C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 124.183 Volume 147.805 Density 0.84
nHA 1 nHD 0 nRot 2
nRing 0 MaxRing 0 nHet 1
Eye Irritation 0.991 fChar 0 nRig 3
Flexibility 0.667 Stereo Centers 0 TPSA 17.07
logS -2.0 logP logD 1.0
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) 124.183 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 1 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.407
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.012 H-HT 0.09 DILI 0.154
AMES 0.111 Rat Oral Acute Toxicity 0.031 FDAMDD 0.621
Skin Sensitization 0.947 Carcinogencity 0.803 Eye Corrosion 0.99
Eye Irritation 0.991 Respiratory Toxicity 0.897 Bioconcentration Factors 0.841
IGC50 3.54 LC50FM LC50DM 4.304
NR-AR 0.005 NR-AR-LBD 0.002 NR-AhR 0.013
NR-Aromatase 0.004 NR-ER 0.078 NR-ER-LBD 0.015
NR-PPAR-gamma 0.004 SR-ARE 0.116 SR-ATAD5 0.011
SR-HSE 0.059 SR-MMP 0.005
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
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