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50-10-2 molecular structure
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{2-[(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxy]ethyl}diethylmethylazanium

ChemBase ID: 104
Molecular Formular: C21H34NO3+
Molecular Mass: 348.49956
Monoisotopic Mass: 348.25386895
SMILES and InChIs

SMILES:
OC(C1CCCCC1)(c1ccccc1)C(=O)OCC[N+](CC)(CC)C
Canonical SMILES:
CC[N+](CCOC(=O)C(c1ccccc1)(C1CCCCC1)O)(CC)C
InChI:
InChI=1S/C21H34NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3/q+1
InChIKey:
GFRUPHOKLBPHTQ-UHFFFAOYSA-N

Cite this record

CBID:104 http://www.chembase.cn/molecule-104.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{2-[(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxy]ethyl}diethylmethylazanium
IUPAC Traditional name
spasmophen
Brand Name
Antrenyl
Argicillin
Methacin
Methocidin
Synonyms
Methocidin [Dcf:Inn]
Methocidine [INN-French]
Methocidinum [INN-Latin]
Metocidina [INN-Spanish]
Oxyphenonium Bromide
Hydroxymethylgramicidin
DCF
Oxiphenonum
Oxyphenonium
CAS Number
50-10-2
PubChem SID
46508840
160963567
PubChem CID
5749

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5749 external link
DrugBank DB00219 external link
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 11.534559  H Acceptors
H Donor LogD (pH = 5.5) -0.19809766 
LogD (pH = 7.4) -0.19750074  Log P -0.19810529 
Molar Refractivity 112.6125 cm3 Polarizability 40.06492 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 0.2  LOG S -6.45 
Solubility (Water) 1.36e-04 g/l 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Hydrophobicity(logP)
0.17 expand Show data source

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB00219 external link
Item Information
Drug Groups approved
Description A quaternary ammonium anticholinergic agent with peripheral side effects similar to those of atropine. It is used as an adjunct in the treatment of gastric and duodenal ulcer, and to relieve visceral spasms. The drug has also been used in the form of eye drops for mydriatic effect. [PubChem]
Indication For the treatment of visceral spasms
Pharmacology Oxyphenonium is an anticholinergic drug, a medication that reduces the effect of acetylcholine, a chemical released from nerves that stimulates muscles, by blocking the receptors for acetylcholine on smooth muscle (a type of muscle). It also has a direct relaxing effect on smooth muscle. Oxyphenonium is used to treat or prevent spasm in the muscles of the gastrointestinal tract in the irritable bowel syndrome. In addition, Oxyphenonium inhibits gastrointestinal propulsive motility and decreases gastric acid secretion and controls excessive pharyngeal, tracheal and bronchial secretions.
Affected Organisms
Humans and other mammals
Protein Binding 93% bound to albumin

REFERENCES

REFERENCES

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PATENTS

PATENTS

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