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Basic Information
Basic Information
Structure Compound Image
ID TCMI35476
Ingredient name Undec-5-en-2-one
Formula C11H20O
PubChem CID 6365436
InChIKey GAZJVINYNDPROS-BQYQJAHWSA-N
IUPAC name (E)-undec-5-en-2-one
Canonical SMILES CCCCCC=CCCC(=O)C
Isomeric SMILES CCCCC/C=C/CCC(=O)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 168.28 Volume 202.33 Density 0.831
nHA 1 nHD 0 nRot 7
nRing 0 MaxRing 0 nHet 1
Eye Irritation 0.963 fChar 0 nRig 2
Flexibility 3.5 Stereo Centers 0 TPSA 17.07
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) 168.28 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) 7 Yes
Quantitative estimation of drug-likeness  :  0.42
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.04 H-HT 0.059 DILI 0.037
AMES 0.003 Rat Oral Acute Toxicity 0.016 FDAMDD 0.097
Skin Sensitization 0.799 Carcinogencity 0.052 Eye Corrosion 0.983
Eye Irritation 0.963 Respiratory Toxicity 0.044 Bioconcentration Factors 1.707
IGC50 4.162 LC50FM LC50DM 4.884
NR-AR 0.005 NR-AR-LBD 0.003 NR-AhR 0.009
NR-Aromatase 0.01 NR-ER 0.191 NR-ER-LBD 0.006
NR-PPAR-gamma 0.009 SR-ARE 0.122 SR-ATAD5 0.005
SR-HSE 0.619 SR-MMP 0.124
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
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