S-methyl 6-acetylpyridine-2-carbothioate
| Internal ID | 291cdf08-5695-44ad-95d2-6a76f41f5822 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives |
| IUPAC Name | S-methyl 6-acetylpyridine-2-carbothioate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H9NO2S/c1-6(11)7-4-3-5-8(10-7)9(12)13-2/h3-5H,1-2H3 |
| InChI Key | QBBKPPKSBCAJHK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H9NO2S |
| Molecular Weight | 195.24 g/mol |
| Exact Mass | 195.03539970 g/mol |
| Topological Polar Surface Area (TPSA) | 72.30 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.79 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9916 | 99.16% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7769 | 77.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9767 | 97.67% |
| OATP1B3 inhibitior | + | 0.9639 | 96.39% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8092 | 80.92% |
| P-glycoprotein inhibitior | - | 0.9751 | 97.51% |
| P-glycoprotein substrate | - | 0.9420 | 94.20% |
| CYP3A4 substrate | - | 0.6289 | 62.89% |
| CYP2C9 substrate | + | 0.5764 | 57.64% |
| CYP2D6 substrate | - | 0.8827 | 88.27% |
| CYP3A4 inhibition | - | 0.8415 | 84.15% |
| CYP2C9 inhibition | - | 0.8632 | 86.32% |
| CYP2C19 inhibition | - | 0.6666 | 66.66% |
| CYP2D6 inhibition | - | 0.9273 | 92.73% |
| CYP1A2 inhibition | + | 0.5500 | 55.00% |
| CYP2C8 inhibition | - | 0.9040 | 90.40% |
| CYP inhibitory promiscuity | - | 0.8487 | 84.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7723 | 77.23% |
| Carcinogenicity (trinary) | Non-required | 0.7451 | 74.51% |
| Eye corrosion | - | 0.8969 | 89.69% |
| Eye irritation | + | 0.9704 | 97.04% |
| Skin irritation | + | 0.6333 | 63.33% |
| Skin corrosion | - | 0.8652 | 86.52% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7261 | 72.61% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.7396 | 73.96% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6962 | 69.62% |
| Acute Oral Toxicity (c) | III | 0.6942 | 69.42% |
| Estrogen receptor binding | - | 0.9068 | 90.68% |
| Androgen receptor binding | - | 0.8627 | 86.27% |
| Thyroid receptor binding | - | 0.7822 | 78.22% |
| Glucocorticoid receptor binding | - | 0.8559 | 85.59% |
| Aromatase binding | - | 0.8141 | 81.41% |
| PPAR gamma | - | 0.8506 | 85.06% |
| Honey bee toxicity | - | 0.9599 | 95.99% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.9400 | 94.00% |
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 | 91.33% | 81.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.91% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.34% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.18% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.04% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.09% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.91% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.39% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 86063623 |
| LOTUS | LTS0235034 |
| wikiData | Q105217717 |