NAV

Bephenium

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

Identification

Generic Name
Bephenium
DrugBank Accession Number
DB13462
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 256.368
Monoisotopic: 256.169590753
Chemical Formula
C17H22NO
Synonyms
Not Available
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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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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

Categories

ATC Codes
P02CX02 — Bephenium
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Phenylmethylamines
Direct Parent
Phenylmethylamines
Alternative Parents
Phenoxy compounds / Phenol ethers / Benzylamines / Aralkylamines / Alkyl aryl ethers / Tetraalkylammonium salts / Organopnictogen compounds / Organic salts / Hydrocarbon derivatives / Organic cations
Substituents
Alkyl aryl ether / Amine / Aralkylamine / Aromatic homomonocyclic compound / Benzylamine / Ether / Hydrocarbon derivative / Organic cation / Organic nitrogen compound / Organic oxygen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
PXO9B4983I
CAS number
7181-73-9
InChI Key
AVWWVJUMXRXPNF-UHFFFAOYSA-N
InChI
InChI=1S/C17H22NO/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/q+1
IUPAC Name
benzyldimethyl(2-phenoxyethyl)azanium
SMILES
C[N+](C)(CCOC1=CC=CC=C1)CC1=CC=CC=C1

References

General References
Not Available
ChemSpider
18525
ChEBI
135055
ChEMBL
CHEMBL1788404
ZINC
ZINC000000001023
Wikipedia
Bephenium_hydroxynaphthoate

Clinical Trials

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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 Solubility4.35e-05 mg/mLALOGPS
logP-0.34ALOGPS
logP-0.6Chemaxon
logS-6.8ALOGPS
pKa (Strongest Acidic)18.33Chemaxon
pKa (Strongest Basic)-4.9Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area9.23 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity91.07 m3·mol-1Chemaxon
Polarizability30.19 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
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-MSsplash10-0006-9620000000-e191f0822f6d6733a041
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]-153.69528
predicted
DeepCCS 1.0 (2019)
[M+H]+156.09084
predicted
DeepCCS 1.0 (2019)
[M+Na]+162.07384
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:42 / Updated at June 12, 2020 16:53