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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2409341
CHEMBL2409341
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H13NO4

Additional synonyms for CHEMBL2409341 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O[C@@H]1CNC[C@H](O)[C@@H](O)[C@@H]1O
Standard InChI InChI=1S/C6H13NO4/c8-3-1-7-2-4(9)6(11)5(3)10/h3-11H,1-2H2/t3 ...
Download InChI
Standard InChI Key MRFFNLOQLBWKPJ-JGWLITMVSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2409341

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
163.2 163.0845 -2.97 0 92.95 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 5 0 5 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.54 8.38 -1.91 -3.16 0 11 0.26

Structural Alerts

There are no structural alerts for CHEMBL2409341

Compound Cross References

ChemSpider ChemSpider:MRFFNLOQLBWKPJ-JGWLITMVSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2409341



BindingDB 50437446
IBM Patent System 572FD9F795FB338682E668BB4518444D
Nikkaji J788.088J
PubChem 10464639
PubChem: Thomson Pharma 15486921
SureChEMBL SCHEMBL7637838

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