Benzyl nicotinate

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

3D

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MOLSDF3D-SDFPDBSMILESInChI

Similar Structures

Structure for Benzyl nicotinate (DB15764)

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Weight

Average: 213.236
Monoisotopic: 213.078978598

Chemical Formula

C₁₃H₁₁NO₂

Synonyms

• Benzyl nicotinate
• Nicotinic acid benzyl ester
• Phenylmethyl 3-pyridinecarboxylate

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Pharmacology

Indication

Not Available

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Associated Conditions

Indication Type	Indication	Combined Product Details	Approval Level	Age Group	Patient Characteristics	Dose Form
Used in combination to treat	Back pain lower back	Combination Product in combination with: Etofenamate (DB08984)	••••••••••••			•••••
Used in combination to treat	Bursitis	Combination Product in combination with: Etofenamate (DB08984)	••••••••••••			•••••
Used in combination to treat	Osteoarthritis (oa)	Combination Product in combination with: Etofenamate (DB08984)	••••••••••••			•••••
Used in combination to treat	Periarthritis	Combination Product in combination with: Etofenamate (DB08984)	••••••••••••			•••••
Used in combination to treat	Rheumatism	Combination Product in combination with: Etofenamate (DB08984)	••••••••••••			•••••

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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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Mixture Products

Name	Ingredients	Dosage	Route	Labeller	Marketing Start	Marketing End	Region	Image
AMMELTZ YOKO YOKO	Benzyl nicotinate (10 mg/100ml) + Chlorpheniramine maleate (100 mg/100ml) + Glycol salicylate (2.5 g/100ml) + Levomenthol (3 g/100ml) + Nonivamide (12 mg/100ml)	Liquid	Topical	KOBAYASHI Healthcare (Malaysia) Sdn. Bhd.	2020-09-08	Not applicable
HOTFİX 100 MG/G + 10 MG/G KREM , 50 GRAM	Benzyl nicotinate (10 mg/g) + Etofenamate (100 mg/g)	Cream	Topical	KARFARMA İLAÇ SAN. VE TİC. A.Ş.	2020-08-14	Not applicable
NEW AMMELTZ YOKO YOKO	Benzyl nicotinate (10 mg) + Glycol salicylate (2500 mg) + Levomenthol (3000 mg) + Nonivamide (12 mg)	Liquid	Topical	KOBAYASHI Healthcare (Malaysia) Sdn. Bhd.	2020-09-08	Not applicable
NEW AMMELTZ YOKO YOKO PLUS MASSAGE TOPICAL LIQUID	Benzyl nicotinate (0.01 %) + Glycol salicylate (2.5 %) + Levomenthol (3 %) + Nonivamide (0.012 %)	Liquid	Topical	KOBAYASHI Healthcare (Malaysia) Sdn. Bhd.	2020-09-08	Not applicable
RESTAFEN PLUS 5G /0,5G KREM	Benzyl nicotinate (10 mg/g) + Etofenamate (100 mg/g)	Cream	Topical	VEM İLAÇ SAN. VE TİC. A.Ş.	2012-02-09	Not applicable

Categories

Drug Categories

• Pyridines

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]

External Links

KEGG Compound

C12865

ChemSpider

6923

RxNav

31767

ChEBI

31268

ChEMBL

CHEMBL209744

ZINC

ZINC000000391816

PDBe Ligand

0OM

PDB Entries

4eh5

Clinical Trials

Clinical Trials

Phase	Status	Purpose	Conditions	Count

Pharmacoeconomics

Manufacturers

Not Available

Packagers

Not Available

Dosage Forms

Form	Route	Strength
Liquid	Topical
Emulsion	Topical
Cream	Topical

Prices

Not Available

Patents

Not Available

Properties

State

Not Available

Experimental Properties

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	2.04 mg/mL	ALOGPS
logP	2.4	ALOGPS
logP	2.48	Chemaxon
logS	-2	ALOGPS
pKa (Strongest Basic)	3.24	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	2	Chemaxon
Hydrogen Donor Count	0	Chemaxon
Polar Surface Area	39.19 Å2	Chemaxon
Rotatable Bond Count	4	Chemaxon
Refractivity	60.54 m3·mol-1	Chemaxon
Polarizability	22.39 Å3	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	Yes	Chemaxon
MDDR-like Rule	No	Chemaxon

Predicted ADMET Features

Not Available

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-2900000000-2b72775bc1c77b5ed992
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0bt9-0980000000-d38aa565cd949110c385
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9100000000-277b7aa4852f42a1ae19
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0900000000-506699450c8445be9e5d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00lu-9000000000-941ee11d12a186cf5ad8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-016r-9100000000-b9ae250aa44b40ebaebd
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å2)	Source type	Source
[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)

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