methacholine

Ligand id: 7438

Name: methacholine

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 26.3
Molecular weight 160.13
XLogP 0.36
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (1986))
IUPAC Name
2-acetyloxypropyl-trimethylazanium
International Nonproprietary Names
INN number INN
3161 methacholine chloride
Synonyms
methacholine bromide | Provocholine®
Database Links
CAS Registry No. 55-92-5 (source: SciFinder)
ChEBI CHEBI:6804
ChEMBL Ligand CHEMBL978
DrugBank Ligand DB06709
GtoPdb PubChem SID 178104010
PubChem CID 1993
Search Google for chemical match using the InChIKey NZWOPGCLSHLLPA-UHFFFAOYSA-N
Search Google for chemicals with the same backbone NZWOPGCLSHLLPA
Search PubMed clinical trials methacholine chloride
Search PubMed titles methacholine chloride
Search PubMed titles/abstracts methacholine chloride
Search UniChem for chemical match using the InChIKey NZWOPGCLSHLLPA-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone NZWOPGCLSHLLPA
Wikipedia Methacholine
Comments
The approved drug is methacholine chloride PubChem CID 6114. Note that the approved drug is a racemic mixture of enantiomers. We show the non-chiral molecule to represent this mixture.