S~2~,S~6~-Dimethyl pyridine-2,6-dicarbothioate
| Internal ID | 5bbca424-e387-42bd-984e-4c8256f86055 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives |
| IUPAC Name | 2-S,6-S-dimethyl pyridine-2,6-dicarbothioate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H9NO2S2/c1-13-8(11)6-4-3-5-7(10-6)9(12)14-2/h3-5H,1-2H3 |
| InChI Key | FBWNIIUWWWDZAR-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) | 97.60 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.09 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| S~2~,S~6~-Dimethyl pyridine-2,6-dicarbothioate |
| DTXSID10520769 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | - | 0.5563 | 55.63% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7297 | 72.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9786 | 97.86% |
| OATP1B3 inhibitior | + | 0.9624 | 96.24% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8244 | 82.44% |
| P-glycoprotein inhibitior | - | 0.9726 | 97.26% |
| P-glycoprotein substrate | - | 0.9740 | 97.40% |
| CYP3A4 substrate | - | 0.6899 | 68.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8594 | 85.94% |
| CYP3A4 inhibition | - | 0.8991 | 89.91% |
| CYP2C9 inhibition | - | 0.8782 | 87.82% |
| CYP2C19 inhibition | - | 0.7148 | 71.48% |
| CYP2D6 inhibition | - | 0.9322 | 93.22% |
| CYP1A2 inhibition | - | 0.6043 | 60.43% |
| CYP2C8 inhibition | - | 0.9201 | 92.01% |
| CYP inhibitory promiscuity | - | 0.9161 | 91.61% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7523 | 75.23% |
| Carcinogenicity (trinary) | Non-required | 0.7565 | 75.65% |
| Eye corrosion | - | 0.7957 | 79.57% |
| Eye irritation | + | 0.9388 | 93.88% |
| Skin irritation | + | 0.7181 | 71.81% |
| Skin corrosion | - | 0.7464 | 74.64% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7363 | 73.63% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.6705 | 67.05% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.7338 | 73.38% |
| Acute Oral Toxicity (c) | III | 0.6920 | 69.20% |
| Estrogen receptor binding | - | 0.8885 | 88.85% |
| Androgen receptor binding | - | 0.7865 | 78.65% |
| Thyroid receptor binding | - | 0.6834 | 68.34% |
| Glucocorticoid receptor binding | - | 0.7261 | 72.61% |
| Aromatase binding | - | 0.6872 | 68.72% |
| PPAR gamma | - | 0.7365 | 73.65% |
| Honey bee toxicity | - | 0.9792 | 97.92% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.8841 | 88.41% |
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 | 88.60% | 81.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.12% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.16% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.62% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.04% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.43% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.35% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 13130838 |
| LOTUS | LTS0224730 |
| wikiData | Q82384864 |