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 TCMI01120
Ingredient name (1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
Formula C13H14N2O2
PubChem CID 148385
InChIKey ZUPHXNBLQCSEIA-CPCISQLKSA-N
IUPAC name (1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
Canonical SMILES CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2
Isomeric SMILES C[C@H]1C2=C(C[C@H](N1)C(=O)O)C3=CC=CC=C3N2
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 230.267 Volume 234.127 Density 0.983
nHA 4 nHD 3 nRot 1
nRing 3 MaxRing 13 nHet 4
Eye Irritation 0.244 fChar 0 nRig 16
Flexibility 0.062 Stereo Centers 2 TPSA 65.12
logS -2.0 logP logD 1.0
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) 230.267 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.7
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.019 H-HT 0.951 DILI 0.962
AMES 0.053 Rat Oral Acute Toxicity 0.935 FDAMDD 0.988
Skin Sensitization 0.714 Carcinogencity 0.853 Eye Corrosion 0.392
Eye Irritation 0.244 Respiratory Toxicity 0.984 Bioconcentration Factors 0.526
IGC50 3.573 LC50FM LC50DM 4.461
NR-AR 0.002 NR-AR-LBD 0.022 NR-AhR 0.859
NR-Aromatase 0.017 NR-ER 0.095 NR-ER-LBD 0.009
NR-PPAR-gamma 0.014 SR-ARE 0.048 SR-ATAD5 0.011
SR-HSE 0.038 SR-MMP 0.073
Basic Information
Related Chinese Medicinal Materials
BACK