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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL452383
CHEMBL452383
Compound Name
ChEMBL Synonyms Delta-Valerolactotie
Max Phase 0
Trade Names
Molecular Formula C5H8O2

Additional synonyms for CHEMBL452383 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1CCCCO1
Standard InChI InChI=1S/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2
Standard InChI Key OZJPLYNZGCXSJM-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL452383

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
100.1 100.0524 0.73 0 26.3 -


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
- - -.11 -.11 0 7 0.42

Structural Alerts

There are 1 structural alerts for CHEMBL452383. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OZJPLYNZGCXSJM-UHFFFAOYSA-N
PubChem SID: 144212483
Wikipedia Delta-Valerolactone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL452383



ACToR 542-28-9 26354-94-9
BindingDB 50360797
Brenda 3069 29612 157034 42928
ChEBI 16545
eMolecules 503745
EPA CompTox Dashboard DTXSID6044438
FDA SRS 14V1X9149L
IBM Patent System 2E6EF84EF7BCD9B5C3F98DCCADFBD893
KEGG Ligand C02240
Mcule MCULE-4682307363
MolPort MolPort-001-759-267
Nikkaji J6.398C
NMRShiftDB 10016174
PubChem 10953
PubChem: Thomson Pharma 15194257
Rhea 16545
SureChEMBL SCHEMBL37722
ZINC ZINC000006661193

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