2,5-Diisobutylpyrazine
| Internal ID | dcc6379b-583c-4299-9546-3baf422b0671 |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrazines |
| IUPAC Name | 2,5-bis(2-methylpropyl)pyrazine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H20N2/c1-9(2)5-11-7-14-12(8-13-11)6-10(3)4/h7-10H,5-6H2,1-4H3 |
| InChI Key | WSRPXRPLNPKUCF-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C12H20N2 |
| Molecular Weight | 192.30 g/mol |
| Exact Mass | 192.162648646 g/mol |
| Topological Polar Surface Area (TPSA) | 25.80 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.87 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| 2,5-bis(2-methylpropyl)pyrazine |
| 65032-04-4 |
| 2,5-Diisobutyl-pyrazine |
| SCHEMBL6466753 |
| DTXSID60508097 |
| WSRPXRPLNPKUCF-UHFFFAOYSA-N |
| AKOS006373981 |
| InChI=1/C12H20N2/c1-9(2)5-11-7-14-12(8-13-11)6-10(3)4/h7-10H,5-6H2,1-4H |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | + | 0.8199 | 81.99% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.6301 | 63.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9310 | 93.10% |
| OATP1B3 inhibitior | + | 0.9516 | 95.16% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9205 | 92.05% |
| P-glycoprotein inhibitior | - | 0.9813 | 98.13% |
| P-glycoprotein substrate | - | 0.9599 | 95.99% |
| CYP3A4 substrate | - | 0.7875 | 78.75% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.7074 | 70.74% |
| CYP3A4 inhibition | - | 0.9063 | 90.63% |
| CYP2C9 inhibition | - | 0.9674 | 96.74% |
| CYP2C19 inhibition | - | 0.9462 | 94.62% |
| CYP2D6 inhibition | - | 0.8471 | 84.71% |
| CYP1A2 inhibition | + | 0.5845 | 58.45% |
| CYP2C8 inhibition | - | 0.9725 | 97.25% |
| CYP inhibitory promiscuity | - | 0.9367 | 93.67% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.6073 | 60.73% |
| Eye corrosion | - | 0.7201 | 72.01% |
| Eye irritation | + | 0.8855 | 88.55% |
| Skin irritation | + | 0.6819 | 68.19% |
| Skin corrosion | + | 0.6014 | 60.14% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6563 | 65.63% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.7819 | 78.19% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.5707 | 57.07% |
| Acute Oral Toxicity (c) | III | 0.6418 | 64.18% |
| Estrogen receptor binding | - | 0.9072 | 90.72% |
| Androgen receptor binding | - | 0.8189 | 81.89% |
| Thyroid receptor binding | - | 0.6292 | 62.92% |
| Glucocorticoid receptor binding | - | 0.8967 | 89.67% |
| Aromatase binding | - | 0.6171 | 61.71% |
| PPAR gamma | - | 0.8065 | 80.65% |
| Honey bee toxicity | - | 0.9425 | 94.25% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.7468 | 74.68% |
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 | 92.44% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.82% | 98.95% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 86.82% | 97.23% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.72% | 93.10% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.81% | 90.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.34% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.10% | 89.34% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.13% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.52% | 90.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.39% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12722500 |
| LOTUS | LTS0044976 |
| wikiData | Q77510894 |