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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL193016
CHEMBL193016
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H14N2O2

Additional synonyms for CHEMBL193016 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1NC[C@@]2(CN3CCC2CC3)O1
Standard InChI InChI=1S/C9H14N2O2/c12-8-10-5-9(13-8)6-11-3-1-7(9)2-4-11/h7H ...
Download InChI
Standard InChI Key TYAGAVRSOFABFO-VIFPVBQESA-N

Structural Alerts

There are no structural alerts for CHEMBL193016

Alternate Forms of Compound in ChEMBL


CHEMBL193016

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
182.2 182.1055 0.23 0 41.57 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.41 9.47 -.74 -2.71 0 13 0.58

Compound Cross References

ChemSpider ChemSpider:TYAGAVRSOFABFO-VIFPVBQESA-N
Wikipedia AR-R17779

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL193016



BindingDB 50164613
IBM Patent System 5B96EB1EE7074B7EE967F15F94237E9C
Nikkaji J1.446.405K
PubChem 5310971
PubChem: Drugs of the Future 26683769
PubChem: Thomson Pharma 15147357 15661950
SureChEMBL SCHEMBL676252

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