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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL573
CHEMBL573
Compound Name NIACIN
ChEMBL Synonyms Niacin TD | NIACIN | Nicotinate | NIACOR | NIASPAN | Niaspan titration starter pack | NICOTINIC ACID | Niaspan ER | Simcor | Nicolar | Wampocap
Max Phase 4 (Approved)
Trade Names Niacin TD | Niaspan ER | Niacin | Niaspan titration starter pack | Niacor | Nicolar | Simcor | Wampocap | Niaspan
Molecular Formula C6H5NO2

Additional synonyms for CHEMBL573 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)c1cccnc1
Standard InChI InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
Standard InChI Key PVNIIMVLHYAWGP-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL573

Molecule Features

CHEMBL573 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
123.1 123.032 0.31 1 50.19 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.2 4.8 .22 -2.86 1 9 0.58

Structural Alerts

There are no structural alerts for CHEMBL573

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C04 - PERIPHERAL VASODILATORS
C04A - PERIPHERAL VASODILATORS
C04AC - Nicotinic acid and derivatives
C04AC01 - nicotinic acid

C - CARDIOVASCULAR SYSTEM
C10 - LIPID MODIFYING AGENTS
C10A - LIPID MODIFYING AGENTS, PLAIN
C10AD - Nicotinic acid and derivatives
C10AD52 - nicotinic acid, combinations

C - CARDIOVASCULAR SYSTEM
C10 - LIPID MODIFYING AGENTS
C10A - LIPID MODIFYING AGENTS, PLAIN
C10AD - Nicotinic acid and derivatives
C10AD02 - nicotinic acid

ChemSpider ChemSpider:PVNIIMVLHYAWGP-UHFFFAOYSA-N
DailyMed niacin
PubChem SID: 104171277 SID: 11112153 SID: 144203888 SID: 144208618 SID: 144213221 SID: 170465044 SID: 174007257 SID: 8139875
Wikipedia Niacin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL573



ACToR 59-67-6 123574-58-3
Atlas nicotinic acid
BindingDB 23515
ChEBI 15940
DrugBank DB00627
eMolecules 503323 28295293
EPA CompTox Dashboard DTXSID1020932
FDA SRS 2679MF687A
Guide to Pharmacology 1594 1588
Human Metabolome Database HMDB01488
IBM Patent System 88B2A2220D861A8231C4DEA58F08ED09
KEGG Ligand C00253
LINCS LSM-4676
Mcule MCULE-3788394698
NIH Clinical Collection SAM002554917
Nikkaji J2.809F
NMRShiftDB 20027733
PDBe NIO
PharmGKB PA450617
PubChem 938 117629482
PubChem: Drugs of the Future 87550957
PubChem: Thomson Pharma 15146539
Selleck Niacin(Nicotinic-acid)
SureChEMBL SCHEMBL1433 SCHEMBL16147135

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/PVNIIMVLHYAWGP-UHFFFAOYSA-N spacer
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