Identification

Name
Oxyphenonium
Accession Number
DB00219  (APRD00189)
Type
Small Molecule
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]

Structure
Thumb
Synonyms
  • Oxyphenonium cation
  • Oxyphenonium ion
Product Ingredients
IngredientUNIICASInChI Key
Oxyphenonium bromideS9421HWB3Z50-10-2UKLQXHUGTKWPSR-UHFFFAOYSA-M
International/Other Brands
A-Spasm / Antispasmin / Antrenex / Antrenyl / Atrenex / Spasmophen
Categories
UNII
D2G5508Y7I
CAS number
14214-84-7
Weight
Average: 348.4996
Monoisotopic: 348.253868959
Chemical Formula
C21H34NO3
InChI Key
GFRUPHOKLBPHTQ-UHFFFAOYSA-N
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
IUPAC Name
{2-[(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxy]ethyl}diethylmethylazanium
SMILES
CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1

Pharmacology

Indication

For the treatment of visceral spasms

Structured Indications
Not Available
Pharmacodynamics

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.

Mechanism of action

Action is achieved via a dual mechanism: (1) a specific anticholinergic effect (antimuscarinic) at the acetylcholine-receptor sites and (2) a direct effect upon smooth muscle (musculotropic).

TargetActionsOrganism
AMuscarinic acetylcholine receptor M1
antagonist
Human
Absorption
Not Available
Volume of distribution
Not Available
Protein binding

93% bound to albumin

Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
  • Humans and other mammals
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteractionDrug group
1,10-PhenanthrolineThe therapeutic efficacy of Oxyphenonium can be decreased when used in combination with 1,10-Phenanthroline.Experimental
AclidiniumAclidinium may increase the anticholinergic activities of Oxyphenonium.Approved
AlcuroniumThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Alcuronium.Experimental
AlfentanilThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Alfentanil.Approved, Illicit
AlphacetylmethadolThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Alphacetylmethadol.Experimental, Illicit
AlphaprodineThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Alphaprodine.Illicit
AmbenoniumThe therapeutic efficacy of Oxyphenonium can be decreased when used in combination with Ambenonium.Approved
Anisotropine MethylbromideThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Anisotropine Methylbromide.Approved
AtracuriumThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Atracurium.Experimental, Investigational
Atracurium besylateThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Atracurium besylate.Approved
AtropineThe risk or severity of adverse effects can be increased when Atropine is combined with Oxyphenonium.Approved, Vet Approved
BenactyzineThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Benactyzine.Withdrawn
BendroflumethiazideThe serum concentration of Bendroflumethiazide can be increased when it is combined with Oxyphenonium.Approved
BenzatropineThe risk or severity of adverse effects can be increased when Benzatropine is combined with Oxyphenonium.Approved
BezitramideThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Bezitramide.Experimental, Illicit, Withdrawn
BiperidenThe risk or severity of adverse effects can be increased when Biperiden is combined with Oxyphenonium.Approved, Investigational
BornaprineThe risk or severity of adverse effects can be increased when Bornaprine is combined with Oxyphenonium.Experimental
Botulinum Toxin Type AOxyphenonium may increase the anticholinergic activities of Botulinum Toxin Type A.Approved, Investigational
Botulinum Toxin Type BOxyphenonium may increase the anticholinergic activities of Botulinum Toxin Type B.Approved
BuprenorphineThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Buprenorphine.Approved, Illicit, Investigational, Vet Approved
ButorphanolThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Butorphanol.Approved, Illicit, Vet Approved
CarfentanilThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Carfentanil.Illicit, Investigational, Vet Approved
ChlorothiazideThe serum concentration of Chlorothiazide can be increased when it is combined with Oxyphenonium.Approved, Vet Approved
ChlorphenoxamineThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Chlorphenoxamine.Withdrawn
ChlorthalidoneThe serum concentration of Chlorthalidone can be increased when it is combined with Oxyphenonium.Approved
CimetropiumOxyphenonium may increase the anticholinergic activities of Cimetropium.Experimental, Investigational
CodeineThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Codeine.Approved, Illicit
CoumaphosThe therapeutic efficacy of Oxyphenonium can be decreased when used in combination with Coumaphos.Vet Approved
CyclopenthiazideThe serum concentration of Cyclopenthiazide can be increased when it is combined with Oxyphenonium.Experimental
CyclopentolateThe risk or severity of adverse effects can be increased when Cyclopentolate is combined with Oxyphenonium.Approved
DarifenacinThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Darifenacin.Approved, Investigational
DecamethoniumThe therapeutic efficacy of Oxyphenonium can be decreased when used in combination with Decamethonium.Approved
DemecariumThe therapeutic efficacy of Oxyphenonium can be decreased when used in combination with Demecarium.Approved
DesloratadineThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Desloratadine.Approved, Investigational
DexetimideThe risk or severity of adverse effects can be increased when Dexetimide is combined with Oxyphenonium.Withdrawn
DextromoramideThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Dextromoramide.Experimental, Illicit
DextropropoxypheneThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Dextropropoxyphene.Approved, Illicit, Investigational, Withdrawn
DezocineThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Dezocine.Approved, Investigational
DichlorvosThe therapeutic efficacy of Oxyphenonium can be decreased when used in combination with Dichlorvos.Vet Approved
DicyclomineThe risk or severity of adverse effects can be increased when Dicyclomine is combined with Oxyphenonium.Approved
DihydrocodeineThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Dihydrocodeine.Approved, Illicit
DihydroetorphineThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Dihydroetorphine.Experimental, Illicit
DihydromorphineThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Dihydromorphine.Experimental, Illicit
DiphenoxylateThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Diphenoxylate.Approved, Illicit
DistigmineThe therapeutic efficacy of Oxyphenonium can be decreased when used in combination with Distigmine.Experimental
DonepezilThe therapeutic efficacy of Oxyphenonium can be decreased when used in combination with Donepezil.Approved
DPDPEThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with DPDPE.Experimental
DronabinolOxyphenonium may increase the tachycardic activities of Dronabinol.Approved, Illicit
EchothiophateThe therapeutic efficacy of Oxyphenonium can be decreased when used in combination with Echothiophate.Approved
EdrophoniumThe therapeutic efficacy of Oxyphenonium can be decreased when used in combination with Edrophonium.Approved
EluxadolineOxyphenonium may increase the constipating activities of Eluxadoline.Approved
EmeproniumThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Emepronium.Experimental
EtanautineThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Etanautine.Experimental
EthopropazineThe risk or severity of adverse effects can be increased when Ethopropazine is combined with Oxyphenonium.Approved
EthylmorphineThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Ethylmorphine.Approved, Illicit
EtorphineThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Etorphine.Illicit, Vet Approved
EtybenzatropineThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Etybenzatropine.Experimental
FentanylThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Fentanyl.Approved, Illicit, Investigational, Vet Approved
FenthionThe therapeutic efficacy of Oxyphenonium can be decreased when used in combination with Fenthion.Vet Approved
FesoterodineThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Fesoterodine.Approved
GalantamineThe therapeutic efficacy of Oxyphenonium can be decreased when used in combination with Galantamine.Approved
GallamineThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Gallamine.Experimental
Gallamine TriethiodideThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Gallamine Triethiodide.Approved
Glucagon recombinantThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Glucagon recombinant.Approved
GlycopyrroniumOxyphenonium may increase the anticholinergic activities of Glycopyrronium.Approved, Investigational, Vet Approved
HeroinThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Heroin.Approved, Illicit, Investigational
HexamethoniumThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Hexamethonium.Experimental
HomatropineThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Homatropine.Approved
Huperzine AThe therapeutic efficacy of Oxyphenonium can be decreased when used in combination with Huperzine A.Investigational
HydrochlorothiazideThe serum concentration of Hydrochlorothiazide can be increased when it is combined with Oxyphenonium.Approved, Vet Approved
HydrocodoneThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Hydrocodone.Approved, Illicit
HydroflumethiazideThe serum concentration of Hydroflumethiazide can be increased when it is combined with Oxyphenonium.Approved, Investigational
HydromorphoneThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Hydromorphone.Approved, Illicit
HyoscyamineThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Hyoscyamine.Approved
IndapamideThe serum concentration of Indapamide can be increased when it is combined with Oxyphenonium.Approved
IpidacrineThe therapeutic efficacy of Oxyphenonium can be decreased when used in combination with Ipidacrine.Experimental
Ipratropium bromideThe risk or severity of adverse effects can be increased when Ipratropium bromide is combined with Oxyphenonium.Approved
IsoflurophateThe therapeutic efficacy of Oxyphenonium can be decreased when used in combination with Isoflurophate.Approved, Investigational, Withdrawn
ItoprideThe therapeutic efficacy of Itopride can be decreased when used in combination with Oxyphenonium.Investigational
KetobemidoneThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Ketobemidone.Approved, Investigational
Levomethadyl AcetateThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Levomethadyl Acetate.Approved, Investigational
LevorphanolThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Levorphanol.Approved
LofentanilThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Lofentanil.Illicit
MalathionThe therapeutic efficacy of Oxyphenonium can be decreased when used in combination with Malathion.Approved, Investigational
MazaticolThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Mazaticol.Experimental
MecamylamineThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Mecamylamine.Approved
MefloquineThe therapeutic efficacy of Oxyphenonium can be decreased when used in combination with Mefloquine.Approved
MemantineThe therapeutic efficacy of Oxyphenonium can be decreased when used in combination with Memantine.Approved, Investigational
MeptazinolThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Meptazinol.Experimental
MethadoneThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Methadone.Approved
Methadyl AcetateThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Methadyl Acetate.Approved, Illicit
Methanesulfonyl FluorideThe therapeutic efficacy of Oxyphenonium can be decreased when used in combination with Methanesulfonyl Fluoride.Investigational
MethanthelineThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Methantheline.Approved, Investigational
MethyclothiazideThe serum concentration of Methyclothiazide can be increased when it is combined with Oxyphenonium.Approved
Methylscopolamine bromideThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Methylscopolamine bromide.Approved
MetixeneThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Metixene.Approved
MetoclopramideThe therapeutic efficacy of Oxyphenonium can be decreased when used in combination with Metoclopramide.Approved, Investigational
MetolazoneThe serum concentration of Metolazone can be increased when it is combined with Oxyphenonium.Approved
MianserinMianserin may increase the anticholinergic activities of Oxyphenonium.Approved, Investigational
MinaprineThe therapeutic efficacy of Oxyphenonium can be decreased when used in combination with Minaprine.Approved
MirabegronThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Mirabegron.Approved
MorphineThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Morphine.Approved, Investigational
NabiloneOxyphenonium may increase the tachycardic activities of Nabilone.Approved, Investigational
NalbuphineThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Nalbuphine.Approved
NeostigmineThe therapeutic efficacy of Oxyphenonium can be decreased when used in combination with Neostigmine.Approved, Vet Approved
NicomorphineThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Nicomorphine.Experimental
NormethadoneThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Normethadone.Approved, Illicit
OpiumThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Opium.Approved, Illicit
OrphenadrineThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Orphenadrine.Approved
OtiloniumThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Otilonium.Experimental, Investigational
OxitropiumThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Oxitropium.Investigational
OxybutyninThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Oxybutynin.Approved, Investigational
OxycodoneThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Oxycodone.Approved, Illicit, Investigational
OxymorphoneThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Oxymorphone.Approved, Investigational, Vet Approved
PancuroniumThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Pancuronium.Approved
ParaoxonThe therapeutic efficacy of Oxyphenonium can be decreased when used in combination with Paraoxon.Experimental
PentazocineThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Pentazocine.Approved, Vet Approved
PentoliniumThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Pentolinium.Approved
PethidineThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Pethidine.Approved
PhenazocineThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Phenazocine.Experimental
PhenglutarimideThe risk or severity of adverse effects can be increased when Phenglutarimide is combined with Oxyphenonium.Experimental
PhenoperidineThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Phenoperidine.Experimental
PhysostigmineThe therapeutic efficacy of Oxyphenonium can be decreased when used in combination with Physostigmine.Approved
PipecuroniumThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Pipecuronium.Approved
PirenzepineThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Pirenzepine.Approved
PiritramideThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Piritramide.Investigational
PolythiazideThe serum concentration of Polythiazide can be increased when it is combined with Oxyphenonium.Approved
Potassium ChlorideOxyphenonium may increase the ulcerogenic activities of Potassium Chloride.Approved, Withdrawn
PramlintidePramlintide may increase the anticholinergic activities of Oxyphenonium.Approved, Investigational
ProcyclidineThe risk or severity of adverse effects can be increased when Procyclidine is combined with Oxyphenonium.Approved
PropanthelineThe risk or severity of adverse effects can be increased when Propantheline is combined with Oxyphenonium.Approved
PropiverineThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Propiverine.Approved, Investigational
PyridostigmineThe therapeutic efficacy of Oxyphenonium can be decreased when used in combination with Pyridostigmine.Approved
QuinethazoneThe serum concentration of Quinethazone can be increased when it is combined with Oxyphenonium.Approved
QuinidineThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Quinidine.Approved
RamosetronOxyphenonium may increase the constipating activities of Ramosetron.Approved, Investigational
RemifentanilThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Remifentanil.Approved
RivastigmineThe therapeutic efficacy of Oxyphenonium can be decreased when used in combination with Rivastigmine.Approved, Investigational
ScopolamineThe risk or severity of adverse effects can be increased when Scopolamine is combined with Oxyphenonium.Approved
Scopolamine butylbromideThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Scopolamine butylbromide.Approved, Vet Approved
SecretinThe therapeutic efficacy of Secretin can be decreased when used in combination with Oxyphenonium.Approved, Investigational
SolifenacinThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Solifenacin.Approved
SufentanilThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Sufentanil.Approved, Investigational
SulpirideThe therapeutic efficacy of Sulpiride can be decreased when used in combination with Oxyphenonium.Approved, Investigational
TacrineThe therapeutic efficacy of Oxyphenonium can be decreased when used in combination with Tacrine.Investigational, Withdrawn
TapentadolThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Tapentadol.Approved
TilidineThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Tilidine.Experimental
TiotropiumOxyphenonium may increase the anticholinergic activities of Tiotropium.Approved
TolterodineThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Tolterodine.Approved, Investigational
TopiramateThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Topiramate.Approved
TramadolThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Tramadol.Approved, Investigational
TrichlorfonThe therapeutic efficacy of Oxyphenonium can be decreased when used in combination with Trichlorfon.Vet Approved
TrichlormethiazideThe serum concentration of Trichlormethiazide can be increased when it is combined with Oxyphenonium.Approved, Vet Approved
TrihexyphenidylThe risk or severity of adverse effects can be increased when Trihexyphenidyl is combined with Oxyphenonium.Approved
TrimethaphanThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Trimethaphan.Approved, Investigational
TropatepineThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Tropatepine.Experimental
TropicamideThe risk or severity of adverse effects can be increased when Tropicamide is combined with Oxyphenonium.Approved
TrospiumThe risk or severity of adverse effects can be increased when Trospium is combined with Oxyphenonium.Approved
TubocurarineThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Tubocurarine.Approved
UmeclidiniumUmeclidinium may increase the anticholinergic activities of Oxyphenonium.Approved
VecuroniumThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Vecuronium.Approved
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB14364
PubChem Compound
5749
PubChem Substance
46508840
ChemSpider
5547
ChEBI
94329
ChEMBL
CHEMBL1201286
Therapeutic Targets Database
DAP001124
PharmGKB
PA164752252
ATC Codes
A03AB53 — Oxyphenonium, combinationsA03AB03 — Oxyphenonium

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
  • Novartis pharmaceuticals corp
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)191.5 °CPhysProp
logP0.17Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000136 mg/mLALOGPS
logP0.2ALOGPS
logP-0.2ChemAxon
logS-6.4ALOGPS
pKa (Strongest Acidic)11.53ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity112.61 m3·mol-1ChemAxon
Polarizability40.65 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9145
Blood Brain Barrier+0.9176
Caco-2 permeable+0.5843
P-glycoprotein substrateSubstrate0.7876
P-glycoprotein inhibitor INon-inhibitor0.697
P-glycoprotein inhibitor IIInhibitor0.6538
Renal organic cation transporterInhibitor0.5
CYP450 2C9 substrateNon-substrate0.8148
CYP450 2D6 substrateNon-substrate0.8029
CYP450 3A4 substrateSubstrate0.6182
CYP450 1A2 substrateNon-inhibitor0.7909
CYP450 2C9 inhibitorNon-inhibitor0.821
CYP450 2D6 inhibitorInhibitor0.8189
CYP450 2C19 inhibitorNon-inhibitor0.7824
CYP450 3A4 inhibitorNon-inhibitor0.5422
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7636
Ames testNon AMES toxic0.8956
CarcinogenicityNon-carcinogens0.7012
BiodegradationNot ready biodegradable0.7771
Rat acute toxicity2.7938 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9062
hERG inhibition (predictor II)Inhibitor0.8391
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Not Available
Direct Parent
Benzene and substituted derivatives
Alternative Parents
Tetraalkylammonium salts / Tertiary alcohols / Carboxylic acid esters / Monocarboxylic acids and derivatives / Organopnictogen compounds / Organic salts / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds / Aromatic alcohols
show 2 more
Substituents
Monocyclic benzene moiety / Quaternary ammonium salt / Tertiary alcohol / Tetraalkylammonium salt / Carboxylic acid ester / Carboxylic acid derivative / Monocarboxylic acid or derivatives / Aromatic alcohol / Organic oxide / Organopnictogen compound
show 11 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Yes
Actions
Antagonist
General Function
Phosphatidylinositol phospholipase c activity
Specific Function
The muscarinic acetylcholine receptor mediates various cellular responses, including inhibition of adenylate cyclase, breakdown of phosphoinositides and modulation of potassium channels through the...
Gene Name
CHRM1
Uniprot ID
P11229
Uniprot Name
Muscarinic acetylcholine receptor M1
Molecular Weight
51420.375 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
  3. Eglen RM, Whiting RL: Competitive and non-competitive antagonism exhibited by 'selective' antagonists at atrial and ileal muscarinic receptor subtypes. Br J Pharmacol. 1987 Apr;90(4):701-7. [PubMed:3580704]
  4. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352]

Drug created on June 13, 2005 07:24 / Updated on November 07, 2017 01:34