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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1649743
CHEMBL1649743
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H32O2

Additional synonyms for CHEMBL1649743 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CCCCCCCCCCCCC1CCC=C1
Standard InChI InChI=1S/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14 ...
Download InChI
Standard InChI Key XMVQWNRDPAAMJB-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1649743

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
280.5 280.2402 5.72 13 37.3 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 1 1 2 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.78 - 6.99 4.4 0 20 0.35

Structural Alerts

There are 9 structural alerts for CHEMBL1649743. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XMVQWNRDPAAMJB-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1649743



BindingDB 50335562
ChEBI 27939
eMolecules 1075938
IBM Patent System 7A7C533DF58D4858CB8BA522C44B4A9B
Mcule MCULE-2467601128
Metabolights MTBLC27939
PubChem 72853
PubChem: Thomson Pharma 15222231
SureChEMBL SCHEMBL560848

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