Benzyl nicotinate

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

Identification

Summary

Benzyl nicotinate is a rubefacient and vasodilator used in combination with analgesics in topical preparations.

Generic Name
Benzyl nicotinate
DrugBank Accession Number
DB15764
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 213.236
Monoisotopic: 213.078978598
Chemical Formula
C13H11NO2
Synonyms
  • Benzyl nicotinate
  • Nicotinic acid benzyl ester
  • Phenylmethyl 3-pyridinecarboxylate

Pharmacology

Indication

Not Available

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Associated Conditions
Indication TypeIndicationCombined Product DetailsApproval LevelAge GroupPatient CharacteristicsDose Form
Used in combination to treatBack pain lower backCombination Product in combination with: Etofenamate (DB08984)•••••••••••••••••
Used in combination to treatBursitisCombination Product in combination with: Etofenamate (DB08984)•••••••••••••••••
Used in combination to treatOsteoarthritis (oa)Combination Product in combination with: Etofenamate (DB08984)•••••••••••••••••
Used in combination to treatPeriarthritisCombination Product in combination with: Etofenamate (DB08984)•••••••••••••••••
Used in combination to treatRheumatismCombination Product in combination with: Etofenamate (DB08984)•••••••••••••••••
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

Products

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Mixture Products
NameIngredientsDosageRouteLabellerMarketing StartMarketing EndRegionImage
AMMELTZ YOKO YOKOBenzyl nicotinate (10 mg/100ml) + Chlorpheniramine maleate (100 mg/100ml) + Glycol salicylate (2.5 g/100ml) + Levomenthol (3 g/100ml) + Nonivamide (12 mg/100ml)LiquidTopicalKOBAYASHI Healthcare (Malaysia) Sdn. Bhd.2020-09-08Not applicableMalaysia flag
HOTFİX 100 MG/G + 10 MG/G KREM , 50 GRAMBenzyl nicotinate (10 mg/g) + Etofenamate (100 mg/g)CreamTopicalKARFARMA İLAÇ SAN. VE TİC. A.Ş.2020-08-14Not applicableTurkey flag
NEW AMMELTZ YOKO YOKOBenzyl nicotinate (10 mg) + Glycol salicylate (2500 mg) + Levomenthol (3000 mg) + Nonivamide (12 mg)LiquidTopicalKOBAYASHI Healthcare (Malaysia) Sdn. Bhd.2020-09-08Not applicableMalaysia flag
NEW AMMELTZ YOKO YOKO PLUS MASSAGE TOPICAL LIQUIDBenzyl nicotinate (0.01 %) + Glycol salicylate (2.5 %) + Levomenthol (3 %) + Nonivamide (0.012 %)LiquidTopicalKOBAYASHI Healthcare (Malaysia) Sdn. Bhd.2020-09-08Not applicableMalaysia flag
RESTAFEN PLUS 5G /0,5G KREMBenzyl nicotinate (10 mg/g) + Etofenamate (100 mg/g)CreamTopicalVEM İLAÇ SAN. VE TİC. A.Ş.2012-02-09Not applicableTurkey flag

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
S497LCF9C9
CAS number
94-44-0
InChI Key
KVYGGMBOZFWZBQ-UHFFFAOYSA-N
InChI
InChI=1S/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2
IUPAC Name
benzyl pyridine-3-carboxylate
SMILES
O=C(OCC1=CC=CC=C1)C1=CC=CN=C1

References

General References
  1. TITCK Product Information: THERMOFLEX (benzyl nicotinate and etofenamate) topical cream [Link]
KEGG Compound
C12865
ChemSpider
6923
RxNav
31767
ChEBI
31268
ChEMBL
CHEMBL209744
ZINC
ZINC000000391816
PDBe Ligand
0OM
PDB Entries
4eh5

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
FormRouteStrength
LiquidTopical
EmulsionTopical
CreamTopical
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility2.04 mg/mLALOGPS
logP2.4ALOGPS
logP2.48Chemaxon
logS-2ALOGPS
pKa (Strongest Basic)3.24Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area39.19 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity60.54 m3·mol-1Chemaxon
Polarizability22.39 Å3Chemaxon
Number of Rings2Chemaxon
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-2900000000-2b72775bc1c77b5ed992
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bt9-0980000000-d38aa565cd949110c385
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9100000000-277b7aa4852f42a1ae19
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-506699450c8445be9e5d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00lu-9000000000-941ee11d12a186cf5ad8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-016r-9100000000-b9ae250aa44b40ebaebd
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]-150.7162884
predicted
DarkChem Lite v0.1.0
[M-H]-150.7386884
predicted
DarkChem Lite v0.1.0
[M-H]-143.81831
predicted
DeepCCS 1.0 (2019)
[M+H]+150.7250884
predicted
DarkChem Lite v0.1.0
[M+H]+151.3654884
predicted
DarkChem Lite v0.1.0
[M+H]+146.21385
predicted
DeepCCS 1.0 (2019)
[M+Na]+150.8952884
predicted
DarkChem Lite v0.1.0
[M+Na]+152.29211
predicted
DeepCCS 1.0 (2019)

Drug created at August 19, 2020 22:48 / Updated at May 14, 2021 01:07