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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL13257
CHEMBL13257
Compound Name ISOXAZOLE
ChEMBL Synonyms Isoxazole
Max Phase 0
Trade Names
Molecular Formula C3H3NO

Additional synonyms for CHEMBL13257 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES o1cccn1
Standard InChI InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H
Standard InChI Key CTAPFRYPJLPFDF-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL13257

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
69.1 69.0215 0.67 0 26.03 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 2 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - .05 .05 1 5 0.45

Structural Alerts

There are no structural alerts for CHEMBL13257

Compound Cross References

ChemSpider ChemSpider:CTAPFRYPJLPFDF-UHFFFAOYSA-N
Wikipedia Isoxazole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL13257



ACToR 288-14-2
ChEBI 35595
eMolecules 482968
EPA CompTox Dashboard DTXSID7059775
FDA SRS 00SRW0M6PW
Mcule MCULE-4177650025
MolPort MolPort-000-004-400
Nikkaji J2.565H
NMRShiftDB 10016217
PubChem 9254
PubChem: Thomson Pharma 15170341
SureChEMBL SCHEMBL17100647 SCHEMBL1318
ZINC ZINC000001420779

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