Metixene (CHEM002174)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (5)XML
Record Information
Version1.0
Creation Date2009-07-21 20:26:38 UTC
Update Date2016-11-09 01:08:42 UTC
Accession NumberCHEM002174
Identification
Common NameMetixene
ClassSmall Molecule
DescriptionMetixene is only found in individuals that have used or taken this drug. It is a anticholinergic used as an anti-parkinson drug.
Contaminant Sources
  • HMDB Contaminants - Urine
  • STOFF IDENT Compounds
  • T3DB toxins
Contaminant Type
  • Amine
  • Antiparkinson Agent
  • Drug
  • Ether
  • Metabolite
  • Muscarinic Antagonist
  • Organic Compound
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
MethixenChEBI
MetiseneChEBI
MetixenoChEBI
MetixenumChEBI
MethixeneHMDB
1-Methyl-3-(thioxanthen-9-ylmethyl)- piperidine hydrochlorideHMDB
Methixene hydrochlorideHMDB
Methixene hydrochloride, monohydrateHMDB
TremaritHMDB
Chemical FormulaC20H23NS
Average Molecular Mass309.468 g/mol
Monoisotopic Mass309.155 g/mol
CAS Registry Number4969-02-2
IUPAC Name1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine
Traditional Namemetixene
SMILESCN1CCCC(CC2C3=CC=CC=C3SC3=CC=CC=C23)C1
InChI IdentifierInChI=1S/C20H23NS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20/h2-5,8-11,15,18H,6-7,12-14H2,1H3
InChI KeyMJFJKKXQDNNUJF-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as thioxanthenes. These are organic polycyclic compounds containing a thioxanthene moiety, which is an aromatic tricycle derived from xanthene by replacing the oxygen atom with a sulfur atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiopyrans
Sub Class1-benzothiopyrans
Direct ParentThioxanthenes
Alternative Parents
Substituents
  • Thioxanthene
  • Diarylthioether
  • Aryl thioether
  • Aralkylamine
  • Piperidine
  • Benzenoid
  • Tertiary amine
  • Tertiary aliphatic amine
  • Thioether
  • Azacycle
  • Organopnictogen compound
  • Amine
  • Organic nitrogen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateLiquid
AppearanceNot Available
Experimental Properties
PropertyValue
Melting Point< 25°C
Boiling Point173°C at 7.00E-02 mm Hg
SolubilitySoluble as HCl salt
Predicted Properties
PropertyValueSource
Water Solubility0.0001 g/LALOGPS
logP5.51ALOGPS
logP5.06ChemAxon
logS-6.5ALOGPS
pKa (Strongest Basic)9.34ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity97.17 m³·mol⁻¹ChemAxon
Polarizability35.67 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f7o-8291000000-fcd1c4918ba6a4fa932aSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0029000000-49a00a8a58c007305341Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03k9-4985000000-e5a5f4b3bc5614fdfe3eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05te-9250000000-3b05fc5b28a78dd4778bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0019000000-eaa52102acbc29e474a9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1029000000-59eeb14256ccacfc0b72Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0005-9780000000-628354f63a10069e4fa3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-fbbdeb50002aca0516e9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0009000000-55a46e96c47c9f8088d4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1986000000-61ade82fbfde98bbbda8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0009000000-14e38723b4469c9e4f5cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0019000000-03650ab346971e3e2b13Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-1391000000-d326864444930de00b32Spectrum
Toxicity Profile
Route of ExposureAbsorbed in the gastrointestinal tract following oral administration, however the extent of absorption is not known.
Mechanism of ToxicityParkinsonism is thought to result from an imbalance between the excitatory (cholinergic) and inhibitory (dopaminergic) systems in the corpus striatum. The mechanism of action of centrally active anticholinergic drugs such as metixene is considered to relate to competitive antagonism of acetylcholine at muscarinic receptors in the corpus striatum, which then restores the balance.
MetabolismHepatic. Metabolism occurs via sulfoxydation and N-demethylation.
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesUsed for the symptomatic treatment of parkinsonism.
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsSigns of overdose include dilated and sluggish pupils, warm, dry skin, facial flushing, decreased secretions of the mouth, pharynx, nose, and bronchi, foul-smelling breath, elevated temperature, tachycardia, cardiac arrhythmias, decreased bowel sounds, urinary retention, delirium, disorientation, anxiety, hallucinations, illusions, confusion, incoherence, agitation, hyperactivity, ataxia, loss of memory, paranoia, combativeness, and seizures.
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB00340
HMDB IDHMDB0014484
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkMetixene
Chemspider ID4023
ChEBI ID51024
PubChem Compound ID4167
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. New Drug Information: http://newdruginformation.com/Trest.htm