2,5-Diisopropyl-3-methoxypyrazine
| Internal ID | 6aa46e11-1de4-424d-9898-2e56cba8281f |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrazines > Methoxypyrazines |
| IUPAC Name | 3-methoxy-2,5-di(propan-2-yl)pyrazine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H18N2O/c1-7(2)9-6-12-10(8(3)4)11(13-9)14-5/h6-8H,1-5H3 |
| InChI Key | WAUFCDDTZROVIM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H18N2O |
| Molecular Weight | 194.27 g/mol |
| Exact Mass | 194.141913202 g/mol |
| Topological Polar Surface Area (TPSA) | 35.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.73 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 3-methoxy-2,5-di(propan-2-yl)pyrazine |
| RefChem:82878 |
| SCHEMBL6124109 |
| CHEBI:224388 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | + | 0.5208 | 52.08% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8318 | 83.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9436 | 94.36% |
| OATP1B3 inhibitior | + | 0.9577 | 95.77% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8449 | 84.49% |
| P-glycoprotein inhibitior | - | 0.9596 | 95.96% |
| P-glycoprotein substrate | - | 0.9400 | 94.00% |
| CYP3A4 substrate | - | 0.6451 | 64.51% |
| CYP2C9 substrate | - | 0.8120 | 81.20% |
| CYP2D6 substrate | - | 0.7438 | 74.38% |
| CYP3A4 inhibition | - | 0.9116 | 91.16% |
| CYP2C9 inhibition | - | 0.9728 | 97.28% |
| CYP2C19 inhibition | - | 0.7471 | 74.71% |
| CYP2D6 inhibition | - | 0.9687 | 96.87% |
| CYP1A2 inhibition | + | 0.6298 | 62.98% |
| CYP2C8 inhibition | - | 0.8694 | 86.94% |
| CYP inhibitory promiscuity | - | 0.8052 | 80.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6616 | 66.16% |
| Eye corrosion | - | 0.9599 | 95.99% |
| Eye irritation | + | 0.8646 | 86.46% |
| Skin irritation | - | 0.7403 | 74.03% |
| Skin corrosion | - | 0.9184 | 91.84% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4254 | 42.54% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8417 | 84.17% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5626 | 56.26% |
| Acute Oral Toxicity (c) | III | 0.6853 | 68.53% |
| Estrogen receptor binding | - | 0.9401 | 94.01% |
| Androgen receptor binding | - | 0.8463 | 84.63% |
| Thyroid receptor binding | - | 0.5661 | 56.61% |
| Glucocorticoid receptor binding | - | 0.8485 | 84.85% |
| Aromatase binding | - | 0.8618 | 86.18% |
| PPAR gamma | - | 0.8877 | 88.77% |
| Honey bee toxicity | - | 0.8444 | 84.44% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.8471 | 84.71% |
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 | 89.77% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.66% | 99.15% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.10% | 93.31% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.76% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.46% | 96.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 84.34% | 97.53% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.56% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.94% | 99.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.89% | 94.75% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.59% | 94.97% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.28% | 90.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.13% | 93.10% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.03% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11579274 |
| LOTUS | LTS0137573 |
| wikiData | Q77508914 |