2,5-Dimethyl-3-(2-methylbutyl)pyrazine
| Internal ID | 98d681c1-40fd-4dc2-9279-c698132bd132 |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrazines |
| IUPAC Name | 2,5-dimethyl-3-(2-methylbutyl)pyrazine |
| SMILES (Canonical) | CCC(C)CC1=NC(=CN=C1C)C |
| SMILES (Isomeric) | CCC(C)CC1=NC(=CN=C1C)C |
| InChI | InChI=1S/C11H18N2/c1-5-8(2)6-11-10(4)12-7-9(3)13-11/h7-8H,5-6H2,1-4H3 |
| InChI Key | ARMKFUTVMIEDJN-UHFFFAOYSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C11H18N2 |
| Molecular Weight | 178.27 g/mol |
| Exact Mass | 178.146998583 g/mol |
| Topological Polar Surface Area (TPSA) | 25.80 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.68 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 72668-36-1 |
| Pyrazine, 2,5-dimethyl-3-(2-methylbutyl)- |
| SCHEMBL9207027 |
| DTXSID50342124 |
| ARMKFUTVMIEDJN-UHFFFAOYSA-N |
| AKOS006374098 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.9178 | 91.78% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.3675 | 36.75% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.9221 | 92.21% |
| OATP1B3 inhibitior | + | 0.9453 | 94.53% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.6674 | 66.74% |
| P-glycoprotein inhibitior | - | 0.9771 | 97.71% |
| P-glycoprotein substrate | - | 0.8699 | 86.99% |
| CYP3A4 substrate | - | 0.6608 | 66.08% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.7074 | 70.74% |
| CYP3A4 inhibition | - | 0.9588 | 95.88% |
| CYP2C9 inhibition | - | 0.8980 | 89.80% |
| CYP2C19 inhibition | - | 0.8426 | 84.26% |
| CYP2D6 inhibition | - | 0.8601 | 86.01% |
| CYP1A2 inhibition | + | 0.7054 | 70.54% |
| CYP2C8 inhibition | - | 0.9278 | 92.78% |
| CYP inhibitory promiscuity | - | 0.8263 | 82.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.6087 | 60.87% |
| Eye corrosion | - | 0.9398 | 93.98% |
| Eye irritation | + | 0.7648 | 76.48% |
| Skin irritation | + | 0.5767 | 57.67% |
| Skin corrosion | - | 0.7051 | 70.51% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3619 | 36.19% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5785 | 57.85% |
| skin sensitisation | + | 0.4940 | 49.40% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7254 | 72.54% |
| Acute Oral Toxicity (c) | II | 0.6257 | 62.57% |
| Estrogen receptor binding | - | 0.9196 | 91.96% |
| Androgen receptor binding | - | 0.8046 | 80.46% |
| Thyroid receptor binding | - | 0.6674 | 66.74% |
| Glucocorticoid receptor binding | - | 0.9012 | 90.12% |
| Aromatase binding | - | 0.7954 | 79.54% |
| PPAR gamma | - | 0.8749 | 87.49% |
| Honey bee toxicity | - | 0.9340 | 93.40% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.6966 | 69.66% |
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 | 90.32% | 96.09% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 87.69% | 93.65% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.09% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.81% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.17% | 94.73% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 85.15% | 92.68% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.58% | 93.10% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.16% | 87.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.16% | 90.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.95% | 94.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.16% | 97.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.58% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.33% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.11% | 93.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.03% | 90.24% |
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 | 578818 |
| LOTUS | LTS0197568 |
| wikiData | Q77421711 |