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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1105
CHEMBL1105
Compound Name 6-METHOXY-2-NAPHTHYLACETIC ACID
ChEMBL Synonyms 6-methoxy-2-naphthylacetic acid
Max Phase 0
Trade Names
Molecular Formula C13H12O3

Additional synonyms for CHEMBL1105 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2cc(CC(=O)O)ccc2c1
Standard InChI InChI=1S/C13H12O3/c1-16-12-5-4-10-6-9(7-13(14)15)2-3-11(10)8 ...
Download InChI
Standard InChI Key PHJFLPMVEFKEPL-UHFFFAOYSA-N

Sources

  • Curated Drug Metabolism Pathways
  • DrugMatrix
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1105

Metabolites for CHEMBL1105

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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
216.2 216.0786 2.39 3 46.53 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.35 - 2.52 -.45 2 16 0.86

Structural Alerts

There are no structural alerts for CHEMBL1105

Compound Cross References

ChemSpider ChemSpider:PHJFLPMVEFKEPL-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1105



ACToR 23981-47-7
BindingDB 54706
Brenda 108578
ChEBI 35628
eMolecules 1935152
EPA CompTox Dashboard DTXSID70178705
FDA SRS 9H7K3YOD7Q
IBM Patent System 0F4253C0ECB8D2428EBC99474A3A0EBE
Mcule MCULE-6960041836
Metabolights MTBLC35628
MolPort MolPort-003-848-637
Nikkaji J85.502B
PubChem 32176
PubChem: Thomson Pharma 15220329
SureChEMBL SCHEMBL253759
ZINC ZINC000002014886

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