NAV

Dimetofrine

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

Identification

Generic Name
Dimetofrine
DrugBank Accession Number
DB13494
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 227.26
Monoisotopic: 227.115758031
Chemical Formula
C11H17NO4
Synonyms
  • Dimetofrine
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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.
Not Available
Food Interactions
Not Available

Products

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Categories

ATC Codes
C01CA12 — Dimetofrine
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenols
Sub Class
Methoxyphenols
Direct Parent
Methoxyphenols
Alternative Parents
Dimethoxybenzenes / Phenoxy compounds / Anisoles / Aralkylamines / Alkyl aryl ethers / Secondary alcohols / 1,2-aminoalcohols / Dialkylamines / Organopnictogen compounds / Hydrocarbon derivatives
show 1 more
Substituents
1,2-aminoalcohol / Alcohol / Alkyl aryl ether / Amine / Anisole / Aralkylamine / Aromatic alcohol / Aromatic homomonocyclic compound / Dimethoxybenzene / Ether
show 15 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
BOM1J10QQM
CAS number
22950-29-4
InChI Key
ZKGDBJAHIIXDDW-UHFFFAOYSA-N
InChI
InChI=1S/C11H17NO4/c1-12-6-8(13)7-4-9(15-2)11(14)10(5-7)16-3/h4-5,8,12-14H,6H2,1-3H3
IUPAC Name
4-[1-hydroxy-2-(methylamino)ethyl]-2,6-dimethoxyphenol
SMILES
CNCC(O)C1=CC(OC)=C(O)C(OC)=C1

References

General References
Not Available
ChemSpider
29227
ChEBI
134932
ChEMBL
CHEMBL2105040
Wikipedia
Dimetofrine

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

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

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility10.7 mg/mLALOGPS
logP-0.38ALOGPS
logP-0.38Chemaxon
logS-1.3ALOGPS
pKa (Strongest Acidic)8.97Chemaxon
pKa (Strongest Basic)9.68Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area70.95 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity60.18 m3·mol-1Chemaxon
Polarizability23.84 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
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-MSsplash10-0006-9410000000-e2f630ac5e3d6de8528a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0190000000-fd574f213ae502777ac1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0190000000-04e9a78a694a2f2f422c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f92-2910000000-225bef479e83143cbb48
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-06vi-4940000000-2f894bae443746add894
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00nb-2900000000-6fb4c27b4e8e117a8640
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0k96-6900000000-ed478b75c9d8d726df49
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]-148.15248
predicted
DeepCCS 1.0 (2019)
[M+H]+150.5105
predicted
DeepCCS 1.0 (2019)
[M+Na]+156.89438
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:43 / Updated at February 21, 2021 18:54