S-methyl 6-(1-methoxyethenyl)pyridine-2-carbothioate
| Internal ID | 10120baa-0ab0-4e09-98d0-3e0b0959eabf |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives |
| IUPAC Name | S-methyl 6-(1-methoxyethenyl)pyridine-2-carbothioate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H11NO2S/c1-7(13-2)8-5-4-6-9(11-8)10(12)14-3/h4-6H,1H2,2-3H3 |
| InChI Key | GRYLUTOFSWQYKN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H11NO2S |
| Molecular Weight | 209.27 g/mol |
| Exact Mass | 209.05104977 g/mol |
| Topological Polar Surface Area (TPSA) | 64.50 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.20 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | - | 0.6088 | 60.88% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6558 | 65.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9647 | 96.47% |
| OATP1B3 inhibitior | + | 0.9601 | 96.01% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8265 | 82.65% |
| P-glycoprotein inhibitior | - | 0.9726 | 97.26% |
| P-glycoprotein substrate | - | 0.9178 | 91.78% |
| CYP3A4 substrate | - | 0.5444 | 54.44% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8589 | 85.89% |
| CYP3A4 inhibition | + | 0.5052 | 50.52% |
| CYP2C9 inhibition | - | 0.6418 | 64.18% |
| CYP2C19 inhibition | + | 0.6590 | 65.90% |
| CYP2D6 inhibition | - | 0.8870 | 88.70% |
| CYP1A2 inhibition | + | 0.6114 | 61.14% |
| CYP2C8 inhibition | - | 0.7239 | 72.39% |
| CYP inhibitory promiscuity | + | 0.6262 | 62.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7523 | 75.23% |
| Carcinogenicity (trinary) | Non-required | 0.7031 | 70.31% |
| Eye corrosion | - | 0.9276 | 92.76% |
| Eye irritation | + | 0.9348 | 93.48% |
| Skin irritation | - | 0.5736 | 57.36% |
| Skin corrosion | - | 0.9659 | 96.59% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6050 | 60.50% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5784 | 57.84% |
| skin sensitisation | - | 0.6249 | 62.49% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.8528 | 85.28% |
| Acute Oral Toxicity (c) | III | 0.6491 | 64.91% |
| Estrogen receptor binding | - | 0.7733 | 77.33% |
| Androgen receptor binding | - | 0.8953 | 89.53% |
| Thyroid receptor binding | - | 0.6451 | 64.51% |
| Glucocorticoid receptor binding | - | 0.7080 | 70.80% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.5807 | 58.07% |
| Honey bee toxicity | - | 0.8905 | 89.05% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.5952 | 59.52% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.47% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.86% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.53% | 94.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.45% | 81.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.38% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.21% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.02% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.79% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.68% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.70% | 99.17% |
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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| There are no matching plants. |
| PubChem | 86063610 |
| LOTUS | LTS0045882 |
| wikiData | Q105016839 |