3-Methoxy-2,5-bis(2-methylpropyl)pyrazine
| Internal ID | 8f18b0fc-a9ce-4a45-b8d2-8ef39ddec289 |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrazines > Methoxypyrazines |
| IUPAC Name | 3-methoxy-2,5-bis(2-methylpropyl)pyrazine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H22N2O/c1-9(2)6-11-8-14-12(7-10(3)4)13(15-11)16-5/h8-10H,6-7H2,1-5H3 |
| InChI Key | CZCIHKWQWLOKNU-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C13H22N2O |
| Molecular Weight | 222.33 g/mol |
| Exact Mass | 222.173213330 g/mol |
| Topological Polar Surface Area (TPSA) | 35.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.88 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| RefChem:94562 |
| CHEMBL328720 |
| SCHEMBL28589009 |
| SCHEMBL31442989 |
| SCHEMBL31442991 |
| CHEBI:209361 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9913 | 99.13% |
| Caco-2 | + | 0.6943 | 69.43% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7524 | 75.24% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.9338 | 93.38% |
| OATP1B3 inhibitior | + | 0.9473 | 94.73% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8545 | 85.45% |
| P-glycoprotein inhibitior | - | 0.9695 | 96.95% |
| P-glycoprotein substrate | - | 0.8052 | 80.52% |
| CYP3A4 substrate | - | 0.6156 | 61.56% |
| CYP2C9 substrate | - | 0.8120 | 81.20% |
| CYP2D6 substrate | - | 0.6801 | 68.01% |
| CYP3A4 inhibition | - | 0.9393 | 93.93% |
| CYP2C9 inhibition | - | 0.9422 | 94.22% |
| CYP2C19 inhibition | - | 0.6872 | 68.72% |
| CYP2D6 inhibition | - | 0.9204 | 92.04% |
| CYP1A2 inhibition | + | 0.5373 | 53.73% |
| CYP2C8 inhibition | - | 0.9071 | 90.71% |
| CYP inhibitory promiscuity | - | 0.7503 | 75.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6619 | 66.19% |
| Eye corrosion | - | 0.9702 | 97.02% |
| Eye irritation | + | 0.7229 | 72.29% |
| Skin irritation | - | 0.7540 | 75.40% |
| Skin corrosion | - | 0.8830 | 88.30% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6938 | 69.38% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.7393 | 73.93% |
| skin sensitisation | - | 0.7926 | 79.26% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6918 | 69.18% |
| Acute Oral Toxicity (c) | III | 0.6383 | 63.83% |
| Estrogen receptor binding | - | 0.9177 | 91.77% |
| Androgen receptor binding | - | 0.8548 | 85.48% |
| Thyroid receptor binding | - | 0.5255 | 52.55% |
| Glucocorticoid receptor binding | - | 0.8350 | 83.50% |
| Aromatase binding | - | 0.7774 | 77.74% |
| PPAR gamma | - | 0.7911 | 79.11% |
| Honey bee toxicity | - | 0.9102 | 91.02% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.7530 | 75.30% |
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 | 94.93% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.21% | 89.63% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.82% | 93.31% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.63% | 96.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.57% | 93.10% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.61% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.05% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.32% | 94.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 85.70% | 87.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.48% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.27% | 99.17% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.02% | 96.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.18% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.31% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.06% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11637154 |
| LOTUS | LTS0004493 |
| wikiData | Q77490791 |