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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1160785
CHEMBL1160785
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H13NO2

Additional synonyms for CHEMBL1160785 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(CCN)ccc1O
Standard InChI InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4 ...
Download InChI
Standard InChI Key DIVQKHQLANKJQO-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1160785

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
167.2 167.0946 0.9 3 55.48 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 3 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.56 - .64 -1.61 1 12 0.7

Structural Alerts

There are no structural alerts for CHEMBL1160785

Compound Cross References

ChemSpider ChemSpider:DIVQKHQLANKJQO-UHFFFAOYSA-N
PubChem SID: 11111459

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1160785



ACToR 554-52-9
BindingDB 85380
Brenda 43349 91498 12348
ChEBI 1582
eMolecules 982283
FDA SRS JCH2767EDP
Guide to Pharmacology 6642
Human Metabolome Database HMDB0000022
IBM Patent System E5D8F603D1AE9E72B33EAA2D908CEDC2
KEGG Ligand C05587
Mcule MCULE-3695866663
MolPort MolPort-001-787-378
Nikkaji J31.076J
PubChem 1669
PubChem: Thomson Pharma 15147119
SureChEMBL SCHEMBL68386
ZINC ZINC000000119675

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