O-methyl 6-methylsulfanylcarbonylpyridine-2-carbothioate
| Internal ID | 3213a63c-bfc4-4ad7-b785-3f6f5ed3a5fe |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives |
| IUPAC Name | O-methyl 6-methylsulfanylcarbonylpyridine-2-carbothioate |
| SMILES (Canonical) | COC(=S)C1=CC=CC(=N1)C(=O)SC |
| SMILES (Isomeric) | COC(=S)C1=CC=CC(=N1)C(=O)SC |
| InChI | InChI=1S/C9H9NO2S2/c1-12-9(13)7-5-3-4-6(10-7)8(11)14-2/h3-5H,1-2H3 |
| InChI Key | OORMIHRPTHHZJT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H9NO2S2 |
| Molecular Weight | 227.30 g/mol |
| Exact Mass | 227.00747088 g/mol |
| Topological Polar Surface Area (TPSA) | 96.60 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 1.91 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | - | 0.6330 | 63.30% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7088 | 70.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9643 | 96.43% |
| OATP1B3 inhibitior | + | 0.9617 | 96.17% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6881 | 68.81% |
| P-glycoprotein inhibitior | - | 0.9744 | 97.44% |
| P-glycoprotein substrate | - | 0.9120 | 91.20% |
| CYP3A4 substrate | - | 0.5559 | 55.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8581 | 85.81% |
| CYP3A4 inhibition | - | 0.7912 | 79.12% |
| CYP2C9 inhibition | - | 0.8181 | 81.81% |
| CYP2C19 inhibition | - | 0.6671 | 66.71% |
| CYP2D6 inhibition | - | 0.9500 | 95.00% |
| CYP1A2 inhibition | - | 0.5437 | 54.37% |
| CYP2C8 inhibition | - | 0.8312 | 83.12% |
| CYP inhibitory promiscuity | - | 0.7820 | 78.20% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7123 | 71.23% |
| Carcinogenicity (trinary) | Non-required | 0.7121 | 71.21% |
| Eye corrosion | - | 0.8980 | 89.80% |
| Eye irritation | + | 0.8216 | 82.16% |
| Skin irritation | + | 0.6295 | 62.95% |
| Skin corrosion | - | 0.9061 | 90.61% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5851 | 58.51% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7384 | 73.84% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.7349 | 73.49% |
| Acute Oral Toxicity (c) | III | 0.6703 | 67.03% |
| Estrogen receptor binding | - | 0.6925 | 69.25% |
| Androgen receptor binding | - | 0.8813 | 88.13% |
| Thyroid receptor binding | - | 0.5873 | 58.73% |
| Glucocorticoid receptor binding | - | 0.5208 | 52.08% |
| Aromatase binding | + | 0.5375 | 53.75% |
| PPAR gamma | - | 0.5666 | 56.66% |
| Honey bee toxicity | - | 0.8899 | 88.99% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.8712 | 87.12% |
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 | 92.69% | 81.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.66% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.22% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.09% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.55% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.47% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.05% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.05% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.83% | 99.17% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.86% | 87.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 86063572 |
| LOTUS | LTS0151383 |
| wikiData | Q105266092 |