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 TCMI00345
Ingredient name trans-S-(1-Propenyl)-L-cysteine
Formula C6H11NO2S
PubChem CID 87194674
InChIKey HYGGRRPFVXHQQW-IHWYPQMZSA-N
IUPAC name 2-amino-3-[(Z)-prop-1-enyl]sulfanylpropanoic acid
Canonical SMILES CC=CSCC(C(=O)O)N
Isomeric SMILES C/C=C\SCC(C(=O)O)N
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 161.22 Volume 154.146 Density 1.045
nHA 3 nHD 3 nRot 4
nRing 0 MaxRing 0 nHet 4
Eye Irritation 0.13 fChar 0 nRig 2
Flexibility 2 Stereo Centers 1 TPSA 63.32
logS -1.0 logP logD 0.0
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) 161.22 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) -2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.636
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.015 H-HT 0.122 DILI 0.017
AMES 0.167 Rat Oral Acute Toxicity 0.603 FDAMDD 0.011
Skin Sensitization 0.501 Carcinogencity 0.361 Eye Corrosion 0.024
Eye Irritation 0.13 Respiratory Toxicity 0.677 Bioconcentration Factors 0.349
IGC50 2.917 LC50FM LC50DM 4.8
NR-AR 0.216 NR-AR-LBD 0.008 NR-AhR 0.006
NR-Aromatase 0.009 NR-ER 0.143 NR-ER-LBD 0.035
NR-PPAR-gamma 0.3 SR-ARE 0.062 SR-ATAD5 0.007
SR-HSE 0.031 SR-MMP 0.006
Basic Information
Related Chinese Medicinal Materials
BACK