6-[(Methoxythio)carbonyl]pyridine-2-carboxylic acid methyl ester
| Internal ID | 2def4584-e965-45fb-b6ac-07672b3178f5 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxylic acids |
| IUPAC Name | methyl 6-methoxysulfanylcarbonylpyridine-2-carboxylate |
| SMILES (Canonical) | COC(=O)C1=NC(=CC=C1)C(=O)SOC |
| SMILES (Isomeric) | COC(=O)C1=NC(=CC=C1)C(=O)SOC |
| InChI | InChI=1S/C9H9NO4S/c1-13-8(11)6-4-3-5-7(10-6)9(12)15-14-2/h3-5H,1-2H3 |
| InChI Key | MXAFHAYQTYCNNT-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C9H9NO4S |
| Molecular Weight | 227.24 g/mol |
| Exact Mass | 227.02522894 g/mol |
| Topological Polar Surface Area (TPSA) | 90.80 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.30 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 6-((Methoxythio)carbonyl)pyridine-2-carboxylic acid methyl ester |
| RefChem:103947 |
| methyl 6-methoxysulfanylcarbonylpyridine-2-carboxylate |
| CHEBI:218579 |
| methyl 6-methoxysulanylcarbonylpyridine-2-carboxylate |
![2D Structure of 6-[(Methoxythio)carbonyl]pyridine-2-carboxylic acid methyl ester](https://plantaedb.com/storage/docs/compounds/2023/11/6-methoxythiocarbonylpyridine-2-carboxylic-acid-methyl-ester.jpg "2D Structure of 6-[(Methoxythio)carbonyl]pyridine-2-carboxylic acid methyl ester")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9269 | 92.69% |
| Caco-2 | - | 0.6021 | 60.21% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6869 | 68.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9566 | 95.66% |
| OATP1B3 inhibitior | + | 0.9470 | 94.70% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8399 | 83.99% |
| P-glycoprotein inhibitior | - | 0.9746 | 97.46% |
| P-glycoprotein substrate | - | 0.9233 | 92.33% |
| CYP3A4 substrate | - | 0.5320 | 53.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8650 | 86.50% |
| CYP3A4 inhibition | - | 0.9550 | 95.50% |
| CYP2C9 inhibition | - | 0.7576 | 75.76% |
| CYP2C19 inhibition | - | 0.7363 | 73.63% |
| CYP2D6 inhibition | - | 0.9160 | 91.60% |
| CYP1A2 inhibition | - | 0.6157 | 61.57% |
| CYP2C8 inhibition | - | 0.5848 | 58.48% |
| CYP inhibitory promiscuity | - | 0.9096 | 90.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6307 | 63.07% |
| Carcinogenicity (trinary) | Non-required | 0.7035 | 70.35% |
| Eye corrosion | - | 0.9400 | 94.00% |
| Eye irritation | + | 0.9567 | 95.67% |
| Skin irritation | - | 0.6788 | 67.88% |
| Skin corrosion | - | 0.9309 | 93.09% |
| Ames mutagenesis | - | 0.6278 | 62.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6683 | 66.83% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.5966 | 59.66% |
| skin sensitisation | - | 0.8159 | 81.59% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.7563 | 75.63% |
| Acute Oral Toxicity (c) | III | 0.5161 | 51.61% |
| Estrogen receptor binding | - | 0.8164 | 81.64% |
| Androgen receptor binding | - | 0.8865 | 88.65% |
| Thyroid receptor binding | - | 0.7240 | 72.40% |
| Glucocorticoid receptor binding | - | 0.8334 | 83.34% |
| Aromatase binding | - | 0.5407 | 54.07% |
| PPAR gamma | - | 0.8395 | 83.95% |
| Honey bee toxicity | - | 0.9732 | 97.32% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.4324 | 43.24% |
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 | 94.20% | 81.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.81% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.26% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.45% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.71% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.33% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.82% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 13715970 |
| LOTUS | LTS0009171 |
| wikiData | Q77566643 |