Picolinic acid
| Internal ID | ff83c302-6335-463f-b0a0-1a147a30b336 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxylic acids |
| IUPAC Name | pyridine-2-carboxylic acid |
| SMILES (Canonical) | C1=CC=NC(=C1)C(=O)O |
| SMILES (Isomeric) | C1=CC=NC(=C1)C(=O)O |
| InChI | InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9) |
| InChI Key | SIOXPEMLGUPBBT-UHFFFAOYSA-N |
| Popularity | 2,870 references in papers |
| Molecular Formula | C6H5NO2 |
| Molecular Weight | 123.11 g/mol |
| Exact Mass | 123.032028402 g/mol |
| Topological Polar Surface Area (TPSA) | 50.20 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.78 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 98-98-6 |
| 2-Picolinic acid |
| Pyridine-2-carboxylic acid |
| 2-Pyridinecarboxylic acid |
| 2-Carboxypyridine |
| o-Pyridinecarboxylic acid |
| alpha-Picolinic acid |
| alpha-Pyridinecarboxylic acid |
| PYRIDINECARBOXYLIC ACID |
| Acide picolique |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.8035 | 80.35% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7256 | 72.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9864 | 98.64% |
| OATP1B3 inhibitior | + | 0.9654 | 96.54% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9218 | 92.18% |
| P-glycoprotein inhibitior | - | 0.9914 | 99.14% |
| P-glycoprotein substrate | - | 0.9932 | 99.32% |
| CYP3A4 substrate | - | 0.8192 | 81.92% |
| CYP2C9 substrate | - | 0.8533 | 85.33% |
| CYP2D6 substrate | - | 0.9128 | 91.28% |
| CYP3A4 inhibition | - | 0.9724 | 97.24% |
| CYP2C9 inhibition | - | 0.9822 | 98.22% |
| CYP2C19 inhibition | - | 0.9473 | 94.73% |
| CYP2D6 inhibition | - | 0.9492 | 94.92% |
| CYP1A2 inhibition | - | 0.9683 | 96.83% |
| CYP2C8 inhibition | - | 0.8135 | 81.35% |
| CYP inhibitory promiscuity | - | 0.9914 | 99.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6739 | 67.39% |
| Carcinogenicity (trinary) | Non-required | 0.7584 | 75.84% |
| Eye corrosion | - | 0.8960 | 89.60% |
| Eye irritation | + | 1.0000 | 100.00% |
| Skin irritation | + | 0.9594 | 95.94% |
| Skin corrosion | - | 0.6187 | 61.87% |
| Ames mutagenesis | - | 0.9800 | 98.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8843 | 88.43% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.8500 | 85.00% |
| skin sensitisation | - | 0.8796 | 87.96% |
| Respiratory toxicity | - | 0.8333 | 83.33% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5848 | 58.48% |
| Acute Oral Toxicity (c) | IV | 0.3535 | 35.35% |
| Estrogen receptor binding | - | 0.9644 | 96.44% |
| Androgen receptor binding | - | 0.9390 | 93.90% |
| Thyroid receptor binding | - | 0.8354 | 83.54% |
| Glucocorticoid receptor binding | - | 0.9066 | 90.66% |
| Aromatase binding | - | 0.9053 | 90.53% |
| PPAR gamma | - | 0.6690 | 66.90% |
| Honey bee toxicity | - | 0.9871 | 98.71% |
| Biodegradation | + | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.9237 | 92.37% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1287622 | Q9Y468 | Lethal(3)malignant brain tumor-like protein 1 |
14125.4 nM |
Potency |
via CMAUP
|
| CHEMBL1293235 | P02545 | Prelamin-A/C |
35481.3 nM |
Potency |
via CMAUP
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.15% | 94.62% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 88.68% | 81.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.46% | 86.33% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 83.57% | 96.47% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.20% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.54% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.23% | 91.11% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.91% | 87.67% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 80.53% | 95.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.33% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Aloe africana |
| Aloe ferox |
| Aloe spicata |
| Aloe vera |
| PubChem | 1018 |
| NPASS | NPC302159 |
| ChEMBL | CHEMBL72628 |
| LOTUS | LTS0200484 |
| wikiData | Q416682 |