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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1818432
CHEMBL1818432
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H13NO3

Additional synonyms for CHEMBL1818432 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@@H]1CNC[C@@H](O)[C@@H]1O
Standard InChI InChI=1S/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2/t4-,5 ...
Download InChI
Standard InChI Key QPYJXFZUIJOGNX-KVQBGUIXSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1818432

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 -2.08 1 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
- 8.67 -1.55 -2.87 0 10 0.34

Structural Alerts

There are no structural alerts for CHEMBL1818432

Compound Cross References

ChemSpider ChemSpider:QPYJXFZUIJOGNX-KVQBGUIXSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1818432



BindingDB 50350757
eMolecules 27521294
EPA CompTox Dashboard DTXSID50445285
Nikkaji J941.471A
PubChem 10820691
PubChem: Thomson Pharma 15861076
ZINC ZINC000006361564

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