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 TCMI04731
Ingredient name 1-Propenyl propyl sulfide
Formula C6H12S
PubChem CID 5366861
InChIKey RKVNNVDQIVWRNA-HWKANZROSA-N
IUPAC name 1-[(E)-prop-1-enyl]sulfanylpropane
Canonical SMILES CCCSC=CC
Isomeric SMILES CCCS/C=C/C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 116.22 Volume 128.205 Density 0.905
nHA 0 nHD 0 nRot 3
nRing 0 MaxRing 0 nHet 1
Eye Irritation 0.995 fChar 0 nRig 1
Flexibility 3 Stereo Centers 0 TPSA 0
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) 116.22 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 0 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.511
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.005 H-HT 0.048 DILI 0.331
AMES 0.06 Rat Oral Acute Toxicity 0.027 FDAMDD 0.103
Skin Sensitization 0.934 Carcinogencity 0.126 Eye Corrosion 0.969
Eye Irritation 0.995 Respiratory Toxicity 0.501 Bioconcentration Factors 2.271
IGC50 3.527 LC50FM LC50DM 6.108
NR-AR 0.004 NR-AR-LBD 0.007 NR-AhR 0.014
NR-Aromatase 0.01 NR-ER 0.387 NR-ER-LBD 0.008
NR-PPAR-gamma 0.009 SR-ARE 0.028 SR-ATAD5 0.01
SR-HSE 0.608 SR-MMP 0.023
Basic Information
Related Chinese Medicinal Materials
BACK