NAV

Isonicotinic acid

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

Identification

Generic Name
Isonicotinic acid
DrugBank Accession Number
DB16884
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 123.111
Monoisotopic: 123.032028405
Chemical Formula
C6H5NO2
Synonyms
  • 4-Pyridinecarboxylic acid
External IDs
  • NSC-1483
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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

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Y8SYN761TQ
CAS number
55-22-1
InChI Key
TWBYWOBDOCUKOW-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
IUPAC Name
pyridine-4-carboxylic acid
SMILES
OC(=O)C1=CC=NC=C1

References

General References
Not Available
Human Metabolome Database
HMDB0060665
KEGG Compound
C07446
ChemSpider
5709
ChEBI
6032
ChEMBL
CHEMBL1203
ZINC
ZINC000000158593
PDBe Ligand
S3V
Wikipedia
Isonicotinic_acid
PDB Entries
5ram / 7pvg

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
4CompletedTreatmentDiabetes Mellitus / Tuberculin (Skin Test) Positive1
4Unknown StatusTreatmentMissed Abortion1

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 Solubility68.1 mg/mLALOGPS
logP0.28ALOGPS
logP0.15Chemaxon
logS-0.26ALOGPS
pKa (Strongest Acidic)3.73Chemaxon
pKa (Strongest Basic)2.35Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area50.19 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity31.16 m3·mol-1Chemaxon
Polarizability11.29 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
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-0900000000-494c290e314cee595c28
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00fr-5900000000-6c266b4687129425fd8c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-2900000000-a7a49080d623a0c650c0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9300000000-be0f32911faab18a2569
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-b5c3d3beec0d38c8ccb0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-9000000000-2a8096a74e878af039c0
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]-120.5855436
predicted
DarkChem Lite v0.1.0
[M-H]-120.6989436
predicted
DarkChem Lite v0.1.0
[M-H]-120.7019436
predicted
DarkChem Lite v0.1.0
[M-H]-121.14906
predicted
DeepCCS 1.0 (2019)
[M+H]+121.3501436
predicted
DarkChem Lite v0.1.0
[M+H]+121.3368436
predicted
DarkChem Lite v0.1.0
[M+H]+121.2997436
predicted
DarkChem Lite v0.1.0
[M+H]+124.217606
predicted
DeepCCS 1.0 (2019)
[M+Na]+120.6454436
predicted
DarkChem Lite v0.1.0
[M+Na]+120.8039436
predicted
DarkChem Lite v0.1.0
[M+Na]+133.04875
predicted
DeepCCS 1.0 (2019)

Drug created at July 28, 2022 19:05 / Updated at December 01, 2022 11:32