ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL203959
CHEMBL203959
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H13NO3

Additional synonyms for CHEMBL203959 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O
Standard InChI InChI=1S/C6H13NO3/c1-3-5(9)6(10)4(8)2-7-3/h3-10H,2H2,1H3/t3- ...
Download InChI
Standard InChI Key VYOCYWDJTQRZLC-DPYQTVNSSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL203959

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
147.2 147.0895 -1.94 0 72.72 NEUTRAL


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
13.93 8.38 -.88 -1.91 0 10 0.32

Structural Alerts

There are no structural alerts for CHEMBL203959

Compound Cross References

ChemSpider ChemSpider:VYOCYWDJTQRZLC-DPYQTVNSSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL203959



BindingDB 50179480
IBM Patent System EE988B4C191CA8F2EB386BB3ADEA988A
Nikkaji J887.873K
PubChem 10219516
PubChem: Thomson Pharma 16129857 15219185
SureChEMBL SCHEMBL466591

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