ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL198598
CHEMBL198598
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H17NO

Additional synonyms for CHEMBL198598 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)c1ccc(\C=C\c2ccc(O)cc2)cc1
Standard InChI InChI=1S/C16H17NO/c1-17(2)15-9-5-13(6-10-15)3-4-14-7-11-16(1 ...
Download InChI
Standard InChI Key HBQOSFXNSGEHIA-ONEGZZNKSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL198598

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
239.3 239.131 3.63 3 23.47 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.19 5.22 4.29 4.28 2 18 0.83

Structural Alerts

There are 4 structural alerts for CHEMBL198598. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HBQOSFXNSGEHIA-ONEGZZNKSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL198598



BindingDB 50173640
Nikkaji J1.602.834G
PubChem 21299300
SureChEMBL SCHEMBL6372684
ZINC ZINC000013673430

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/HBQOSFXNSGEHIA-ONEGZZNKSA-N spacer
spacer