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 TCMI17829
Ingredient name Begonanline
Formula C13H10N2O3
PubChem CID 21577086
InChIKey AQBMUDSXEXXARY-UHFFFAOYSA-N
IUPAC name methyl 6-hydroxy-9H-pyrido[3,4-b]indole-1-carboxylate
Canonical SMILES COC(=O)C1=NC=CC2=C1NC3=C2C=C(C=C3)O
Isomeric SMILES COC(=O)C1=NC=CC2=C1NC3=C2C=C(C=C3)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 242.234 Volume 237.644 Density 1.019
nHA 5 nHD 2 nRot 2
nRing 3 MaxRing 13 nHet 5
Eye Irritation 0.91 fChar 0 nRig 16
Flexibility 0.125 Stereo Centers 0 TPSA 75.21
logS -3.0 logP logD 2.0
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) 242.234 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.641
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.038 H-HT 0.803 DILI 0.96
AMES 0.29 Rat Oral Acute Toxicity 0.654 FDAMDD 0.902
Skin Sensitization 0.479 Carcinogencity 0.101 Eye Corrosion 0.009
Eye Irritation 0.91 Respiratory Toxicity 0.974 Bioconcentration Factors 0.453
IGC50 3.805 LC50FM LC50DM 5.447
NR-AR 0.041 NR-AR-LBD 0.022 NR-AhR 0.981
NR-Aromatase 0.603 NR-ER 0.477 NR-ER-LBD 0.863
NR-PPAR-gamma 0.256 SR-ARE 0.823 SR-ATAD5 0.855
SR-HSE 0.912 SR-MMP 0.912
Basic Information
Related Chinese Medicinal Materials
BACK