2-Methoxy-3,5-dimethylpyrazine
| Internal ID | 0bf5b410-d7b2-4400-b04d-eca20aef1fb5 |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrazines > Methoxypyrazines |
| IUPAC Name | 2-methoxy-3,5-dimethylpyrazine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H10N2O/c1-5-4-8-7(10-3)6(2)9-5/h4H,1-3H3 |
| InChI Key | BXKLSVWRSUPMBO-UHFFFAOYSA-N |
| Popularity | 24 references in papers |
| Molecular Formula | C7H10N2O |
| Molecular Weight | 138.17 g/mol |
| Exact Mass | 138.079312947 g/mol |
| Topological Polar Surface Area (TPSA) | 35.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.10 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 92508-08-2 |
| 2-Methoxy-3,5-dimethylpyrimidine |
| Pyrazine, 2-methoxy-3,5-dimethyl- |
| SCHEMBL1487932 |
| DTXSID30423905 |
| BXKLSVWRSUPMBO-UHFFFAOYSA-N |
| CHEBI:193651 |
| MFCD00126946 |
| AKOS016004800 |
| CS-W018976 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9891 | 98.91% |
| Caco-2 | - | 0.6339 | 63.39% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7763 | 77.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9722 | 97.22% |
| OATP1B3 inhibitior | + | 0.9594 | 95.94% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8123 | 81.23% |
| P-glycoprotein inhibitior | - | 0.9848 | 98.48% |
| P-glycoprotein substrate | - | 0.9616 | 96.16% |
| CYP3A4 substrate | - | 0.6624 | 66.24% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.7426 | 74.26% |
| CYP3A4 inhibition | - | 0.9274 | 92.74% |
| CYP2C9 inhibition | - | 0.9813 | 98.13% |
| CYP2C19 inhibition | - | 0.8040 | 80.40% |
| CYP2D6 inhibition | - | 0.9748 | 97.48% |
| CYP1A2 inhibition | + | 0.5969 | 59.69% |
| CYP2C8 inhibition | - | 0.8993 | 89.93% |
| CYP inhibitory promiscuity | - | 0.8087 | 80.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6358 | 63.58% |
| Eye corrosion | - | 0.9624 | 96.24% |
| Eye irritation | + | 0.9376 | 93.76% |
| Skin irritation | - | 0.7185 | 71.85% |
| Skin corrosion | - | 0.9279 | 92.79% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5818 | 58.18% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.6931 | 69.31% |
| skin sensitisation | - | 0.8484 | 84.84% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6332 | 63.32% |
| Acute Oral Toxicity (c) | III | 0.6668 | 66.68% |
| Estrogen receptor binding | - | 0.9501 | 95.01% |
| Androgen receptor binding | - | 0.9333 | 93.33% |
| Thyroid receptor binding | - | 0.7888 | 78.88% |
| Glucocorticoid receptor binding | - | 0.8739 | 87.39% |
| Aromatase binding | - | 0.8281 | 82.81% |
| PPAR gamma | - | 0.9160 | 91.60% |
| Honey bee toxicity | - | 0.9571 | 95.71% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.9013 | 90.13% |
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 |
|---|---|---|---|---|
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 90.63% | 97.36% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 89.55% | 93.65% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.96% | 91.49% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 88.09% | 97.53% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.89% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.57% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.20% | 86.33% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 81.82% | 92.51% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.93% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.58% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.12% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.08% | 90.00% |
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 | 6429218 |
| LOTUS | LTS0015535 |
| wikiData | Q77371669 |