NIACIN

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Trade Names
Synonyms
Status
Molecule Category Free-form
UNII 2679MF687A
EPA CompTox DTXSID1020932

Structure

InChI Key PVNIIMVLHYAWGP-UHFFFAOYSA-N
Smiles O=C(O)c1cccnc1
InChI
InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H5NO2
Molecular Weight 123.11
AlogP 0.78
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 50.19
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 9.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 5-39
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Carboxylic acid receptor Hydroxycarboxylic acid receptor
8.71-780 130-500 - 33-104 100
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 89.89-124.45
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC47 family of multidrug and toxin extrusion transporters
- - - - 54
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Agaricus bisporus
- - - - 39
Canis lupus familiaris
30-31 - - - -
Cricetulus griseus
- - - - 89.89-124.45
Homo sapiens
8.71-900 60-500 - 50-104 54
Macaca fascicularis
26 - - - -
Mus musculus
29-270 140-140 - - -
Oryctolagus cuniculus
- - - - 5
Rattus norvegicus
39-960 - - 33 -80-20

Cross References

Resources Reference
ChEBI 15940
ChEMBL CHEMBL573
DrugBank DB00627
DrugCentral 2835
FDA SRS 2679MF687A
Human Metabolome Database HMDB0001488
Guide to Pharmacology 1588
KEGG C00253
PDB NIO
PharmGKB PA450617
PubChem 938
SureChEMBL SCHEMBL1433
ZINC ZINC000000001795
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