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 TCMI02497
Ingredient name (1S,12S)-5,7,16,18-tetraoxa-23-azahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaene
Formula C18H15NO4
PubChem CID 11012304
InChIKey QFWIRSVIYQGEPI-KBPBESRZSA-N
IUPAC name (1S,12S)-5,7,16,18-tetraoxa-23-azahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaene
Canonical SMILES C1C2C3=CC4=C(C=C3CC(N2)C5=CC6=C(C=C51)OCO6)OCO4
Isomeric SMILES C1[C@H]2C3=CC4=C(C=C3C[C@H](N2)C5=CC6=C(C=C51)OCO6)OCO4
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 309.3 Volume 298.884 Density 1.034
nHA 5 nHD 1 nRot 0
nRing 6 MaxRing 22 nHet 5
Eye Irritation 0.015 fChar 0 nRig 28
Flexibility 0 Stereo Centers 2 TPSA 48.95
logS -5.0 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) 309.3 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.811
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.069 H-HT 0.655 DILI 0.765
AMES 0.361 Rat Oral Acute Toxicity 0.205 FDAMDD 0.998
Skin Sensitization 0.213 Carcinogencity 0.917 Eye Corrosion 0.004
Eye Irritation 0.015 Respiratory Toxicity 0.942 Bioconcentration Factors 2.842
IGC50 4.993 LC50FM LC50DM 6.516
NR-AR 0.221 NR-AR-LBD 0.541 NR-AhR 0.937
NR-Aromatase 0.279 NR-ER 0.777 NR-ER-LBD 0.45
NR-PPAR-gamma 0.004 SR-ARE 0.796 SR-ATAD5 0.969
SR-HSE 0.876 SR-MMP 0.879
Basic Information
Related Chinese Medicinal Materials
BACK