Isonicotinic Acid
AlkaPlorer ID: AK003162
Synonym: None
IUPAC Name: pyridine-4-carboxylic acid
Structure
SMILES: O=C(O)C1=CC=NC=C1
InChI: InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
InChIKey: TWBYWOBDOCUKOW-UHFFFAOYSA-N
Reference
<i>Aloe ferox</i>Leaf Gel Phytochemical Content, Antioxidant Capacity, and Possible Health Benefits
PubChem CID: 5922
CAS: 131337-81-0
LOTUS: LTS0034414
SuperNatural Ⅲ: SN0361586
COCONUT: CNP0196648
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Chlamydomonas reinhardtii | Chlamydomonas | Chlamydomonadaceae | Chlamydomonadales | Chlorophyceae | Chlorophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 123.11099999999998
TPSA？: 50.19
MolLogP？: 0.7797999999999999
Number of H-Donors: 1
Number of H-Acceptors: 2
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Nicotinate phosphoribosyltransferase | Ki | 0.75 | nM | None |
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | MIC | 128000.0 | nM | 10.1021/jm00226a007 |
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | MIC | 4000000.0 | nM | 10.1021/jm00226a007 |
| Mycobacterium tuberculosis variant bovis | Mycobacterium tuberculosis variant bovis | MIC50 | 2700000.0 | nM | 10.1016/j.bmc.2022.117046 |
| None | Hepatotoxicity | DILI positive/negative | 0.0 | None | 10.1371/journal.pcbi.1002310 |
| None | Hepatotoxicity | Hepatotoxicity | nan | None | 10.1021/tx1000865 |
| None | No relevant target | pKa | 1.77 | None | 10.1007/s11095-013-1232-z |
| None | No relevant target | pKa | 4.84 | None | 10.1021/jm00226a007 |