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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL440464
CHEMBL440464
Compound Name (+/-)NICOTINE
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H14N2

Additional synonyms for CHEMBL440464 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1CCCC1c2cccnc2
Standard InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8, ...
Download InChI
Standard InChI Key SNICXCGAKADSCV-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • BindingDB Database
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL440464

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
162.2 162.1157 1.85 1 16.13 NEUTRAL


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
- 8 .57 -.62 1 12 0.63

Structural Alerts

There are no structural alerts for CHEMBL440464

Compound Cross References

ChemSpider ChemSpider:SNICXCGAKADSCV-UHFFFAOYSA-N
PubChem SID: 47193685

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL440464



ACToR 54-11-5 13890-81-8 22083-74-5
BindingDB 50004108
Brenda 174991
ChEBI 138000
eMolecules 529638
EPA CompTox Dashboard DTXSID3048154
Guide to Pharmacology 3978
IBM Patent System 1ABFD6920F26A27438D861FC9BB2CBEC 660D0D1271DC26531025EF30CB612F84
KEGG Ligand C16150
Mcule MCULE-5830857858
Metabolights MTBLC18723 MTBLC138000
MolPort MolPort-003-849-363
Nikkaji J23.948H
NMRShiftDB 10008712
PharmGKB PA450626
PubChem 942
PubChem: Thomson Pharma 15147031
SureChEMBL SCHEMBL20193

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