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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1230831
CHEMBL1230831
Compound Name ADAMANTANE
ChEMBL Synonyms Adamantine
Max Phase 0
Trade Names
Molecular Formula C10H16

Additional synonyms for CHEMBL1230831 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C1C2CC3CC(CC1C3)C2
Standard InChI InChI=1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2
Standard InChI Key ORILYTVJVMAKLC-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1230831

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
136.2 136.1252 2.83 0 0 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 4.36 4.36 0 10 0.48

Structural Alerts

There are 1 structural alerts for CHEMBL1230831. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ORILYTVJVMAKLC-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1230831



ACToR 67279-20-3 281-23-2
Brenda 43702
ChEBI 40519
ChemicalBook CB2194745
eMolecules 474926
EPA CompTox Dashboard DTXSID5022017
FDA SRS PJY633525U
IBM Patent System BCE7181EAA33199179A1EF5808A6D2CF
MolPort MolPort-001-766-730
NMRShiftDB 10006052
PubChem 9238
PubChem: Thomson Pharma 16117636
SureChEMBL SCHEMBL12761
ZINC ZINC000001271109

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