NAV

Difemerine

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

Identification

Generic Name
Difemerine
DrugBank Accession Number
DB13380
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 327.424
Monoisotopic: 327.183443669
Chemical Formula
C20H25NO3
Synonyms
  • Difemerine
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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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interactions in your software
AclidiniumThe risk or severity of adverse effects can be increased when Difemerine is combined with Aclidinium.
AdenosineThe risk or severity of Tachycardia can be increased when Adenosine is combined with Difemerine.
AlbuterolThe risk or severity of Tachycardia can be increased when Salbutamol is combined with Difemerine.
AlfentanilThe risk or severity of adverse effects can be increased when Difemerine is combined with Alfentanil.
AlloinThe therapeutic efficacy of Alloin can be decreased when used in combination with Difemerine.
Food Interactions
Not Available

Categories

ATC Codes
A03AA09 — Difemerine
Drug Categories
Chemical TaxonomyProvided by Classyfire
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
Tertiary alcohols / Trialkylamines / Carboxylic acid esters / Amino acids and derivatives / Monocarboxylic acids and derivatives / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds / Aromatic alcohols
Substituents
Alcohol / Amine / Amino acid or derivatives / Aromatic alcohol / Aromatic homomonocyclic compound / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Diphenylmethane / Hydrocarbon derivative
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
843C4UPZ2F
CAS number
80387-96-8
InChI Key
GUONSMXZEYTWML-UHFFFAOYSA-N
InChI
InChI=1S/C20H25NO3/c1-19(2,21(3)4)15-24-18(22)20(23,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,23H,15H2,1-4H3
IUPAC Name
2-(dimethylamino)-2-methylpropyl 2-hydroxy-2,2-diphenylacetate
SMILES
CN(C)C(C)(C)COC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

References

General References
Not Available
ChemSpider
144764
RxNav
163406
ZINC
ZINC000004215639
Wikipedia
Difemerine

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 Solubility0.125 mg/mLALOGPS
logP3.27ALOGPS
logP3.42Chemaxon
logS-3.4ALOGPS
pKa (Strongest Acidic)11.05Chemaxon
pKa (Strongest Basic)8.99Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area49.77 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity95.33 m3·mol-1Chemaxon
Polarizability35.89 Å3Chemaxon
Number of Rings2Chemaxon
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-MSsplash10-001i-4900000000-cda2a840d07f672cda52
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0109000000-ed25806c6e224dc2f9f0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00lr-0901000000-bfdd3eabd7afb446747e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-611395cbae81acb884fd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-9773000000-61907da1413075d6fa7c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-fb3c4f717bebb68f8997
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ar0-9401000000-59b9854281f85b083cfb
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]-173.12766
predicted
DeepCCS 1.0 (2019)
[M+H]+175.48567
predicted
DeepCCS 1.0 (2019)
[M+Na]+182.86388
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:40 / Updated at February 21, 2021 18:54