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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

Structural Alerts

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

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

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
BindinDB 50360797
ChEBI 16545
eMolecules 503745
FDA SRS 14V1X9149L
IBM Patent System 2E6EF84EF7BCD9B5C3F98DCCADFBD893
IBM Patents US7642310 US20030143404 US20040011373 US20050106346 EP0842140A1 EP1696866A1 EP1234842A1 US5801873 US4737166 US20050036768 US7238453 US5618983 US4812582 US20050095197 US20050054771 US20040220346 EP1227117A1 US7776100 US6913855 EP0492976A3 WO2004014881A2 US6420513 WO2008156816A2 WO1999010020A1 EP0700944B1 EP1710077A1 WO2006117369A1 EP0539398A1 US5628980 EP1764161A1 US5248752 WO2006020544A2 EP0360491B1 US6080825 EP0240226B1 US20050222230 EP1387670B1 US20090258961 US6648811 US5399720 EP0846096B1 WO2002076432A2 US20080247970 EP1151980A1 WO2005103103A1 US20050059996 EP0437732B1 EP1215201B1 WO2009106642A1 EP0722822A1 WO2008074331A1 US20040082570 US7618561 EP1200499B1 US5235066 EP2051583A2 US20100094196 EP0946473B1 EP1897500B1 US20100209374 US20100324206 US20090068246 EP1699847A1 WO2005018889A1 US20070054973 US5489474 US20050239684 EP0344099B1 US20010014453 WO2002006371A2 US20050165176 US20020094444 US7439289 US5120790 EP1187798B8 US20040212950 EP1980391A1 US20050064325 US6312869 US5868788 US20080021061 EP0594292B1 EP0534119B1 US20090123832 EP0784229A1 EP1169366B1 US20040082680 EP0902803B1 US6506411 US5130406 US20060134020 EP0881246A3 EP1551886B1 EP0279666B1 EP0302495B1 US20030213939 WO1999064495A1 US20060205998 US20080254237 WO2009039130A1
KEGG Ligand C02240
MolPort MolPort-001-759-267
Nikkaji J6.398C
NMRShiftDB 10016174
PubChem 10953
PubChem: Thomson Pharma 15194257
SureChEMBL SCHEMBL37722
ZINC ZINC06661193

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