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Basic Information
Basic Information
Structure Compound Image
ID TCMI09132
Ingredient name 2E,9-Decadienal
Formula C10H16O
PubChem CID 44256568
InChIKey XKDPZNLHTMQIOY-CMDGGOBGSA-N
IUPAC name (2E)-deca-2,9-dienal
Canonical SMILES C=CCCCCCC=CC=O
Isomeric SMILES C=CCCCCC/C=C/C=O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 152.23 Volume 182.397 Density 0.834
nHA 1 nHD 0 nRot 7
nRing 0 MaxRing 0 nHet 1
Eye Irritation 0.993 fChar 0 nRig 3
Flexibility 2.333 Stereo Centers 0 TPSA 17.07
logS -3.0 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) 152.23 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  :  0.237
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.014 H-HT 0.059 DILI 0.036
AMES 0.62 Rat Oral Acute Toxicity 0.081 FDAMDD 0.097
Skin Sensitization 0.966 Carcinogencity 0.773 Eye Corrosion 0.986
Eye Irritation 0.993 Respiratory Toxicity 0.951 Bioconcentration Factors 1.599
IGC50 4.424 LC50FM LC50DM 5.053
NR-AR 0.01 NR-AR-LBD 0.004 NR-AhR 0.006
NR-Aromatase 0.008 NR-ER 0.136 NR-ER-LBD 0.013
NR-PPAR-gamma 0.013 SR-ARE 0.276 SR-ATAD5 0.008
SR-HSE 0.39 SR-MMP 0.012
Basic Information
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