Neostigmine methylsulfateProduct ingredient for Neostigmine

Name
Neostigmine methylsulfate
Drug Entry
Neostigmine

A cholinesterase inhibitor used in the treatment of myasthenia gravis and to reverse the effects of muscle relaxants such as gallamine and tubocurarine. Neostigmine, unlike physostigmine, does not cross the blood-brain barrier.

Accession Number
DBSALT000128
Structure
Thumb
Synonyms
Not Available
UNII
98IMH7M386
CAS Number
51-60-5
Weight
Average: 334.389
Monoisotopic: 334.119857136
Chemical Formula
C13H22N2O6S
InChI Key
OSZNNLWOYWAHSS-UHFFFAOYSA-M
InChI
InChI=1S/C12H19N2O2.CH4O4S/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;1-5-6(2,3)4/h6-9H,1-5H3;1H3,(H,2,3,4)/q+1;/p-1
IUPAC Name
3-[(dimethylcarbamoyl)oxy]-N,N,N-trimethylanilinium methyl sulfate
SMILES
COS([O-])(=O)=O.CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C
KEGG Compound
C08200
PubChem Compound
5824
ChemSpider
5619
ChEBI
7516
ChEMBL
CHEMBL211471
Wikipedia
Neostigmine
Predicted Properties
PropertyValueSource
Water Solubility0.0428 mg/mLALOGPS
logP-0.71ALOGPS
logP-2.2ChemAxon
logS-3.9ALOGPS
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.54 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity75.28 m3·mol-1ChemAxon
Polarizability25.11 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon