NAV

Metizoline

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Metizoline
DrugBank Accession Number
DB13614
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 230.33
Monoisotopic: 230.087769633
Chemical Formula
C13H14N2S
Synonyms
  • Metizoline
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
DrugInteraction
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OxymetazolineThe absorption of Metizoline can be decreased when combined with Oxymetazoline.
Food Interactions
Not Available

Categories

ATC Codes
R01AA10 — Metizoline
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzothiophenes
Sub Class
1-benzothiophenes
Direct Parent
1-benzothiophenes
Alternative Parents
Imidolactams / Benzenoids / Thiophenes / Imidazolines / Heteroaromatic compounds / Propargyl-type 1,3-dipolar organic compounds / Carboximidamides / Carboxamidines / Azacyclic compounds / Organopnictogen compounds
show 1 more
Substituents
1-benzothiophene / 2-imidazoline / Amidine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carboximidamide / Carboxylic acid amidine / Heteroaromatic compound / Hydrocarbon derivative
show 7 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Z27L8N105U
CAS number
17692-22-7
InChI Key
NDNKHWUXXOFHTD-UHFFFAOYSA-N
InChI
InChI=1S/C13H14N2S/c1-9-11(8-13-14-6-7-15-13)10-4-2-3-5-12(10)16-9/h2-5H,6-8H2,1H3,(H,14,15)
IUPAC Name
2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole
SMILES
CC1=C(CC2=NCCN2)C2=CC=CC=C2S1

References

General References
Not Available
ChemSpider
26683
ChEBI
136017
ChEMBL
CHEMBL1370446
Wikipedia
Metizoline

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0233 mg/mLALOGPS
logP3.29ALOGPS
logP2.73Chemaxon
logS-4ALOGPS
pKa (Strongest Basic)10.09Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area24.39 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity67.47 m3·mol-1Chemaxon
Polarizability25.31 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0j4i-3970000000-7d0bd52d26648ab8e580
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-18a2b73bf69c582fc68c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0390000000-2aa7e1d15a5219697895
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-71f9421ef63dc74d29b2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0910000000-dbc545492a5d40de6da4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01p2-0900000000-d40bc0aa5c5fb5281e34
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-11ba-1910000000-bea9d5af7d111ff109de
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-155.2242612
predicted
DarkChem Lite v0.1.0
[M-H]-141.9913
predicted
DeepCCS 1.0 (2019)
[M+H]+155.9632612
predicted
DarkChem Lite v0.1.0
[M+H]+144.34932
predicted
DeepCCS 1.0 (2019)
[M+Na]+152.29085
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:45 / Updated at February 21, 2021 18:54