3-Methoxy-2-(1-methylethyl)-5-(2-methylpropyl) pyrazine
| Internal ID | 93e85d98-a796-4c06-941f-ff3eff64ffc6 |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrazines > Methoxypyrazines |
| IUPAC Name | 3-methoxy-5-(2-methylpropyl)-2-propan-2-ylpyrazine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H20N2O/c1-8(2)6-10-7-13-11(9(3)4)12(14-10)15-5/h7-9H,6H2,1-5H3 |
| InChI Key | FFYUTPWGANTQEM-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C12H20N2O |
| Molecular Weight | 208.30 g/mol |
| Exact Mass | 208.157563266 g/mol |
| Topological Polar Surface Area (TPSA) | 35.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.81 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| SCHEMBL16431612 |
| FFYUTPWGANTQEM-UHFFFAOYSA-N |
| 5-Isobutyl-2-isopropyl-3-methoxypyrazine |
| 3-methoxy-2-(1-methylethyl)-5-(2-methylpropyl) pyrazine |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9930 | 99.30% |
| Caco-2 | + | 0.7243 | 72.43% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7908 | 79.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9172 | 91.72% |
| OATP1B3 inhibitior | + | 0.9507 | 95.07% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8591 | 85.91% |
| P-glycoprotein inhibitior | - | 0.9611 | 96.11% |
| P-glycoprotein substrate | - | 0.8848 | 88.48% |
| CYP3A4 substrate | - | 0.6014 | 60.14% |
| CYP2C9 substrate | - | 0.8120 | 81.20% |
| CYP2D6 substrate | - | 0.6801 | 68.01% |
| CYP3A4 inhibition | - | 0.9292 | 92.92% |
| CYP2C9 inhibition | - | 0.9613 | 96.13% |
| CYP2C19 inhibition | - | 0.7011 | 70.11% |
| CYP2D6 inhibition | - | 0.9328 | 93.28% |
| CYP1A2 inhibition | + | 0.5723 | 57.23% |
| CYP2C8 inhibition | - | 0.8951 | 89.51% |
| CYP inhibitory promiscuity | - | 0.7823 | 78.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6720 | 67.20% |
| Eye corrosion | - | 0.9678 | 96.78% |
| Eye irritation | + | 0.8307 | 83.07% |
| Skin irritation | - | 0.7490 | 74.90% |
| Skin corrosion | - | 0.8893 | 88.93% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6994 | 69.94% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.7056 | 70.56% |
| skin sensitisation | - | 0.8027 | 80.27% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6149 | 61.49% |
| Estrogen receptor binding | - | 0.9488 | 94.88% |
| Androgen receptor binding | - | 0.8508 | 85.08% |
| Thyroid receptor binding | - | 0.5492 | 54.92% |
| Glucocorticoid receptor binding | - | 0.8708 | 87.08% |
| Aromatase binding | - | 0.7960 | 79.60% |
| PPAR gamma | - | 0.8611 | 86.11% |
| Honey bee toxicity | - | 0.9066 | 90.66% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.7793 | 77.93% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.78% | 96.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 89.03% | 93.31% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.29% | 96.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 87.44% | 92.68% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.45% | 94.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.34% | 93.10% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.30% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.77% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.06% | 99.15% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.95% | 87.45% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.94% | 96.67% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.41% | 90.24% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.95% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.76% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.58% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.24% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11608158 |
| LOTUS | LTS0204483 |
| wikiData | Q77505751 |