2,6-Pyridinedicarboxylic acid monomethyl ester
| Internal ID | 497f9fec-53b1-46d0-a5ed-2f3dce91a6cd |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxylic acids |
| IUPAC Name | 6-methoxycarbonylpyridine-2-carboxylic acid |
| SMILES (Canonical) | COC(=O)C1=CC=CC(=N1)C(=O)O |
| SMILES (Isomeric) | COC(=O)C1=CC=CC(=N1)C(=O)O |
| InChI | InChI=1S/C8H7NO4/c1-13-8(12)6-4-2-3-5(9-6)7(10)11/h2-4H,1H3,(H,10,11) |
| InChI Key | VWIOMFMPIVMLIR-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C8H7NO4 |
| Molecular Weight | 181.15 g/mol |
| Exact Mass | 181.03750770 g/mol |
| Topological Polar Surface Area (TPSA) | 76.50 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.57 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| RefChem:539758 |
| 808-166-3 |
| 7170-36-7 |
| 2,6-Pyridinedicarboxylic acid monomethyl ester |
| 6-(methoxycarbonyl)picolinic acid |
| 6-methoxycarbonylpyridine-2-carboxylic Acid |
| MFCD00806109 |
| 6-(methoxycarbonyl)-2-pyridinecarboxylic acid |
| Monomethyl 2,6-Pyridinedicarboxylate |
| 2,6-Pyridinedicarboxylic acid, monomethyl ester |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9411 | 94.11% |
| Caco-2 | - | 0.6645 | 66.45% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8584 | 85.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9532 | 95.32% |
| OATP1B3 inhibitior | + | 0.9676 | 96.76% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9171 | 91.71% |
| P-glycoprotein inhibitior | - | 0.9877 | 98.77% |
| P-glycoprotein substrate | - | 0.9686 | 96.86% |
| CYP3A4 substrate | - | 0.6589 | 65.89% |
| CYP2C9 substrate | - | 0.6765 | 67.65% |
| CYP2D6 substrate | - | 0.9135 | 91.35% |
| CYP3A4 inhibition | - | 0.9729 | 97.29% |
| CYP2C9 inhibition | - | 0.9675 | 96.75% |
| CYP2C19 inhibition | - | 0.9772 | 97.72% |
| CYP2D6 inhibition | - | 0.9735 | 97.35% |
| CYP1A2 inhibition | - | 0.9670 | 96.70% |
| CYP2C8 inhibition | - | 0.7486 | 74.86% |
| CYP inhibitory promiscuity | - | 0.9874 | 98.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7756 | 77.56% |
| Carcinogenicity (trinary) | Non-required | 0.7478 | 74.78% |
| Eye corrosion | - | 0.9555 | 95.55% |
| Eye irritation | + | 0.9919 | 99.19% |
| Skin irritation | + | 0.6101 | 61.01% |
| Skin corrosion | - | 0.8969 | 89.69% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8575 | 85.75% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.6034 | 60.34% |
| skin sensitisation | - | 0.9578 | 95.78% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.7465 | 74.65% |
| Acute Oral Toxicity (c) | III | 0.4859 | 48.59% |
| Estrogen receptor binding | - | 0.8597 | 85.97% |
| Androgen receptor binding | - | 0.9241 | 92.41% |
| Thyroid receptor binding | - | 0.8717 | 87.17% |
| Glucocorticoid receptor binding | - | 0.8526 | 85.26% |
| Aromatase binding | - | 0.6701 | 67.01% |
| PPAR gamma | - | 0.7492 | 74.92% |
| Honey bee toxicity | - | 0.9849 | 98.49% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.8449 | 84.49% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 93.69% | 81.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.49% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.06% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.69% | 99.23% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 86.82% | 87.67% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 83.30% | 95.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.15% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.63% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 81.35% | 97.50% |
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.
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| PubChem | 4019172 |
| LOTUS | LTS0001929 |
| wikiData | Q72503900 |