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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL12587
CHEMBL12587
Compound Name MUSCARINE
ChEMBL Synonyms Muscarin | L-(+)-muscarine | Muscarine Chloride
Max Phase 0
Trade Names
Molecular Formula C9H20NO2

Additional synonyms for CHEMBL12587 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H]1O[C@H](C[N+](C)(C)C)C[C@H]1O
Standard InChI InChI=1S/C9H20NO2/c1-7-9(11)5-8(12-7)6-10(2,3)4/h7-9,11H,5-6 ...
Download InChI
Standard InChI Key UQOFGTXDASPNLL-XHNCKOQMSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL12587

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
174.3 174.1494 -1.39 2 29.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.95 - -4.34 -4.34 0 12 0.52

Structural Alerts

There are 1 structural alerts for CHEMBL12587. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UQOFGTXDASPNLL-XHNCKOQMSA-N
PubChem SID: 11111401 SID: 90341763
Wikipedia Muscarine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL12587



ACToR 300-54-9
BindingDB 50336544 50006243
Brenda 196865
ChEBI 7034
EPA CompTox Dashboard DTXSID50184081
FDA SRS 7T101UWZ5W
Guide to Pharmacology 3996
IBM Patent System F134EB8F19DCAC00419CB8C844BB341B
KEGG Ligand C07473
Nikkaji J13.471F
PubChem 9308
PubChem: Thomson Pharma 16472328
SureChEMBL SCHEMBL79530
ZINC ZINC000002516022

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