6-((methoxythio)carbonyl)pyridine-2-monothiocarboxylic acid S-methyl ester
| Internal ID | c0b01fa5-bfcb-41c3-a0fb-b2205c510239 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives |
| IUPAC Name | 6-S-methoxy 2-S-methyl pyridine-2,6-dicarbothioate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H9NO3S2/c1-13-15-9(12)7-5-3-4-6(10-7)8(11)14-2/h3-5H,1-2H3 |
| InChI Key | XPPYRVYJQXKVGP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H9NO3S2 |
| Molecular Weight | 243.30 g/mol |
| Exact Mass | 243.00238550 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.02 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 6-S-methoxy 2-S-methyl pyridine-2,6-dicarbothioate |
| 6-((methoxythio)carbonyl)pyridine-2-monothiocarboxylic acid S-methyl ester |
| RefChem:103948 |
| CHEBI:205216 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9792 | 97.92% |
| Caco-2 | - | 0.6210 | 62.10% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7525 | 75.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9753 | 97.53% |
| OATP1B3 inhibitior | + | 0.9506 | 95.06% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8301 | 83.01% |
| P-glycoprotein inhibitior | - | 0.9716 | 97.16% |
| P-glycoprotein substrate | - | 0.9389 | 93.89% |
| CYP3A4 substrate | - | 0.5608 | 56.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8585 | 85.85% |
| CYP3A4 inhibition | - | 0.9453 | 94.53% |
| CYP2C9 inhibition | - | 0.7627 | 76.27% |
| CYP2C19 inhibition | - | 0.6896 | 68.96% |
| CYP2D6 inhibition | - | 0.9226 | 92.26% |
| CYP1A2 inhibition | - | 0.5407 | 54.07% |
| CYP2C8 inhibition | - | 0.6568 | 65.68% |
| CYP inhibitory promiscuity | - | 0.8823 | 88.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6100 | 61.00% |
| Carcinogenicity (trinary) | Non-required | 0.6707 | 67.07% |
| Eye corrosion | - | 0.9176 | 91.76% |
| Eye irritation | + | 0.9567 | 95.67% |
| Skin irritation | - | 0.6236 | 62.36% |
| Skin corrosion | - | 0.9105 | 91.05% |
| Ames mutagenesis | - | 0.6078 | 60.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7008 | 70.08% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.5591 | 55.91% |
| skin sensitisation | - | 0.7586 | 75.86% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.7718 | 77.18% |
| Acute Oral Toxicity (c) | III | 0.5487 | 54.87% |
| Estrogen receptor binding | - | 0.7516 | 75.16% |
| Androgen receptor binding | - | 0.7971 | 79.71% |
| Thyroid receptor binding | - | 0.7172 | 71.72% |
| Glucocorticoid receptor binding | - | 0.6980 | 69.80% |
| Aromatase binding | - | 0.6507 | 65.07% |
| PPAR gamma | - | 0.8041 | 80.41% |
| Honey bee toxicity | - | 0.9419 | 94.19% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.6445 | 64.45% |
| Fish aquatic toxicity | - | 0.6543 | 65.43% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.24% | 96.09% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 90.81% | 81.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.05% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.63% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.74% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.68% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.52% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.01% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139585455 |
| LOTUS | LTS0015050 |
| wikiData | Q77422852 |