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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL195593
CHEMBL195593
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C5H8O2

Additional synonyms for CHEMBL195593 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1CCC(=O)O1
Standard InChI InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3
Standard InChI Key GAEKPEKOJKCEMS-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL195593

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 0.71 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
- - -.1 -.1 0 7 0.42

Structural Alerts

There are 1 structural alerts for CHEMBL195593. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GAEKPEKOJKCEMS-UHFFFAOYSA-N
PubChem SID: 144212941
Wikipedia Gamma-Valerolactone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL195593



ACToR 108-29-2
BindingDB 50168010
Brenda 12538 91733
ChEBI 48569
ChemicalBook CB4285373
eMolecules 533176
EPA CompTox Dashboard DTXSID0047618
Human Metabolome Database HMDB0033840
IBM Patent System F2643B42D5EED5836A12E99602DECC09
LipidMaps LMFA07040008
Mcule MCULE-3014789527
Metabolights MTBLC48569
MolPort MolPort-003-939-842
Nikkaji J5.072E
NMRShiftDB 20027567
PubChem 7921
PubChem: Thomson Pharma 14940449
SureChEMBL SCHEMBL37255

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