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 TCMI36384
Ingredient name gamma-Sanshool
Formula C18H27NO
PubChem CID 6440615
InChIKey KVUKDCFEXVWYBN-JDXPBYPHSA-N
IUPAC name (2E,4E,8Z,10E,12E)-N-(2-methylpropyl)tetradeca-2,4,8,10,12-pentaenamide
Canonical SMILES CC=CC=CC=CCCC=CC=CC(=O)NCC(C)C
Isomeric SMILES C/C=C/C=C/C=C\CC/C=C/C=C/C(=O)NCC(C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 273.42 Volume 323.852 Density 0.844
nHA 2 nHD 1 nRot 10
nRing 0 MaxRing 0 nHet 2
Eye Irritation 0.976 fChar 0 nRig 6
Flexibility 1.667 Stereo Centers 0 TPSA 29.1
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) 273.42 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 2 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 10 Yes
Quantitative estimation of drug-likeness  :  0.378
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.529 H-HT 0.652 DILI 0.255
AMES 0.085 Rat Oral Acute Toxicity 0.023 FDAMDD 0.643
Skin Sensitization 0.933 Carcinogencity 0.329 Eye Corrosion 0.693
Eye Irritation 0.976 Respiratory Toxicity 0.949 Bioconcentration Factors 1.577
IGC50 4.103 LC50FM LC50DM 5.462
NR-AR 0 NR-AR-LBD 0.001 NR-AhR 0.01
NR-Aromatase 0.004 NR-ER 0.075 NR-ER-LBD 0.413
NR-PPAR-gamma 0.008 SR-ARE 0.977 SR-ATAD5 0.009
SR-HSE 0.473 SR-MMP 0.003
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
BACK