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Tolterodine

July 24, 2017
Common Name

Tolterodine Description

Tolterodine is only found in individuals that have used or taken this drug. It is an antimuscarinic drug that is used to treat urinary incontinence. Tolterodine acts on M2 and M3 subtypes of muscarinic receptors.Both tolterodine and its active metabolite, 5-hydroxymethyltolterodine, act as competitive antagonists at muscarinic receptors. This antagonism reslits in inhibition of bladder contraction, decrease in detrusor pressure, and an incomplete emptying of the bladder. Structure

MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Synonyms

Value Source (+)-(R)-2-(alpha-(2-(diisopropylamino)Ethyl)benzyl)-P-cresolChEBI (+)-TolterodineChEBI TolterodinaChEBI TolterodinumChEBI (+)-(R)-2-(a-(2-(diisopropylamino)Ethyl)benzyl)-P-cresolGenerator (+)-(R)-2-(α-(2-(diisopropylamino)ethyl)benzyl)-P-cresolGenerator Tolterodine extended release capsliesHMDB Tolterodine L-tartrateHMDB Tolterodine tartrateHMDB Tolterondine tartrateHMDB Tartrate, tolterodineMeSH DetrolMeSH Detrol laMeSH UrotrolMeSH LA, detrolMeSH UnidetMeSH DetrusitolMeSH

Chemical Formlia

C22H31NO Average Molecliar Weight

325.4876 Monoisotopic Molecliar Weight

325.240564619 IUPAC Name

2-[(1R)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol Traditional Name

(+)-tolterodine CAS Registry Number

124937-51-5 SMILES

CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C

InChI Identifier

InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1

InChI Key

OOGJQPCLVADCPB-HXUWFJFHSA-N Chemical Taxonomy Description

This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Kingdom

Organic compounds Super Class

Benzenoids Class

Benzene and substituted derivatives Sub Class

Diphenylmethanes Direct Parent

Diphenylmethanes Alternative Parents

  • Para cresols
  • Toluenes
  • Aralkylamines
  • 1-hydroxy-2-unsubstituted benzenoids
  • Trialkylamines
  • Organopnictogen compounds
  • Organooxygen compounds
  • Hydrocarbon derivatives

    • Substituents

  • Diphenylmethane
  • P-cresol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Aralkylamine
  • Toluene
  • Tertiary amine
  • Tertiary aliphatic amine
  • Amine
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Aromatic homomonocyclic compound

    • Molecliar Framework

    Aromatic homomonocyclic compounds External Descriptors

  • tertiary amine (CHEBI:9622 )

    • Ontology Status

    Expected but not Quantified Origin

  • Drug

    • Biofunction

  • Anti-Incontinence Agents
  • Antispasmodics
  • Genitourinary Smooth Muscle Relaxants
  • Muscarinic Antagonists

    • Application

  • Pharmaceutical

    • Cellliar locations

  • Membrane

    • Physical Properties State

    Solid Experimental Properties

    Property Value Reference Melting PointNot AvailableNot Available Boiling PointNot AvailableNot Available Water Solubility5.34e-03 g/LNot Available LogP5.6Not Available

    Predicted Properties

    Property Value Source Water Solubility0.0053 mg/mLALOGPS logP5.39ALOGPS logP5.12ChemAxon logS-4.8ALOGPS pKa (Strongest Acidic)10.28ChemAxon pKa (Strongest Basic)11.01ChemAxon Physiological Charge1ChemAxon Hydrogen Acceptor Count2ChemAxon Hydrogen Donor Count1ChemAxon Polar Surface Area23.47 Å2ChemAxon Rotatable Bond Count7ChemAxon Refractivity103.96 m3·mol-1ChemAxon Polarizability39.27 Å3ChemAxon Number of Rings2ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key LC-MS/MS

    LC-MS/MS Spectrum – , positivesplash10-000t-2911000000-6586d7c95e03f623dbf4View in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available

    Biological Properties Cellliar Locations

  • Membrane

    • Biofluid Locations

  • Blood
  • Urine

    • Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations

    Biofluid Status Value Age Sex Condition Reference Details BloodExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry DB01036

  • 21059682

    • details UrineExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry DB01036

  • 21059682

    • details

    Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    DB01036 DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    Not Available KNApSAcK ID

    Not Available Chemspider ID

    391967 KEGG Compound ID

    C07750 BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Tolterodine NuGOwiki Link

    HMDB15170 Metagene Link

    HMDB15170 METLIN ID

    Not Available PubChem Compound

    443879 PDB ID

    Not Available ChEBI ID

    9622

    Product: NMS-1286938

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References Not Available

    PMID: 26295339

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