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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL502230
CHEMBL502230
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H13NO3

Additional synonyms for CHEMBL502230 found using NCI Chemical Identifier Resolver

Compound Representations

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

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL502230

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 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
- 9.31 -.39 -2.34 0 10 0.35

Structural Alerts

There are no structural alerts for CHEMBL502230

Compound Cross References

ChemSpider ChemSpider:YRBKDBZXOAEMOT-VANKVMQKSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL502230



BindingDB 50242268
IBM Patent System 21377656B0E14C66A66B5A7718E8E208
Nikkaji J1.513.064D
NMRShiftDB 20221391
PubChem 12085983
PubChem: Thomson Pharma 24435698
SureChEMBL SCHEMBL1650553

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