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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL6898
CHEMBL6898
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H19NO3

Additional synonyms for CHEMBL6898 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)NC1CCc2cc(O)c(O)cc2[C@H]1O
Standard InChI InChI=1S/C13H19NO3/c1-7(2)14-10-4-3-8-5-11(15)12(16)6-9(8)13 ...
Download InChI
Standard InChI Key OCSSSNKRNYLNAI-JLOHTSLTSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL6898

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
237.3 237.1365 1.44 2 72.72 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 4 0 4 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.05 9.53 .12 -1.89 1 17 0.59

Structural Alerts

There are 2 structural alerts for CHEMBL6898. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OCSSSNKRNYLNAI-JLOHTSLTSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL6898



BindingDB 50000501
PubChem 44263964

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