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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2374043
CHEMBL2374043
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H22O

Additional synonyms for CHEMBL2374043 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H]1CCC[C@@]2(C)CCCC[C@]12O
Standard InChI InChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13 ...
Download InChI
Standard InChI Key JLPUXFOGCDVKGO-TUAOUCFPSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL2374043

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
182.3 182.1671 3.12 0 20.23 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 1 0 1 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.5 3.5 0 13 0.61

Structural Alerts

There are no structural alerts for CHEMBL2374043

Compound Cross References

ChemSpider ChemSpider:JLPUXFOGCDVKGO-TUAOUCFPSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2374043



ACToR 16423-19-1 19700-21-1
Brenda 82510 67163
ChEBI 46702
eMolecules 35999303
FDA SRS MYW912WXJ4
IBM Patent System B0DA68CA0B7126A1E7A261B2F9CA87EA
KEGG Ligand C16286
Nikkaji J3.785K
PubChem 29746
PubChem: Thomson Pharma 16154769
Rhea 46702
SureChEMBL SCHEMBL50009
ZINC ZINC000003870304

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