2-Butyl-3,5,6-trimethylpyrazine
| Internal ID | 449ffbcf-d66d-4fbf-88be-fc7bfb0c316a |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrazines |
| IUPAC Name | 2-butyl-3,5,6-trimethylpyrazine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H18N2/c1-5-6-7-11-10(4)12-8(2)9(3)13-11/h5-7H2,1-4H3 |
| InChI Key | LHDGCKPZCAXIBB-UHFFFAOYSA-N |
| Popularity | 4 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) | 2.74 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| Butyltrimethylpyrazine |
| 2,3,5-Trimethyl-6-butylpyrazine |
| Trimethylbutylpyrazine |
| Pyrazine, butyltrimethyl- |
| SCHEMBL10496068 |
| LHDGCKPZCAXIBB-UHFFFAOYSA-N |
| 10132-38-4 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.9235 | 92.35% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.3574 | 35.74% |
| OATP2B1 inhibitior | - | 0.8500 | 85.00% |
| OATP1B1 inhibitior | + | 0.9390 | 93.90% |
| OATP1B3 inhibitior | + | 0.9433 | 94.33% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.7624 | 76.24% |
| P-glycoprotein inhibitior | - | 0.9601 | 96.01% |
| P-glycoprotein substrate | - | 0.8018 | 80.18% |
| CYP3A4 substrate | - | 0.6605 | 66.05% |
| CYP2C9 substrate | - | 0.6057 | 60.57% |
| CYP2D6 substrate | - | 0.7086 | 70.86% |
| CYP3A4 inhibition | - | 0.9791 | 97.91% |
| CYP2C9 inhibition | - | 0.8869 | 88.69% |
| CYP2C19 inhibition | - | 0.8201 | 82.01% |
| CYP2D6 inhibition | - | 0.8426 | 84.26% |
| CYP1A2 inhibition | + | 0.7037 | 70.37% |
| CYP2C8 inhibition | - | 0.6913 | 69.13% |
| CYP inhibitory promiscuity | - | 0.7961 | 79.61% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6114 | 61.14% |
| Eye corrosion | - | 0.9322 | 93.22% |
| Eye irritation | + | 0.8297 | 82.97% |
| Skin irritation | + | 0.5726 | 57.26% |
| Skin corrosion | - | 0.7014 | 70.14% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5679 | 56.79% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | + | 0.4890 | 48.90% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.4901 | 49.01% |
| Acute Oral Toxicity (c) | II | 0.6355 | 63.55% |
| Estrogen receptor binding | - | 0.8216 | 82.16% |
| Androgen receptor binding | - | 0.6216 | 62.16% |
| Thyroid receptor binding | - | 0.5645 | 56.45% |
| Glucocorticoid receptor binding | - | 0.7639 | 76.39% |
| Aromatase binding | - | 0.8323 | 83.23% |
| PPAR gamma | - | 0.7637 | 76.37% |
| Honey bee toxicity | - | 0.9933 | 99.33% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6148 | 61.48% |
| Fish aquatic toxicity | - | 0.3976 | 39.76% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 89.21% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.44% | 89.63% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 85.74% | 87.45% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.29% | 93.65% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.78% | 93.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.71% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.39% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.84% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.65% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.70% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.36% | 93.56% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 80.71% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 585784 |
| LOTUS | LTS0195597 |
| wikiData | Q105151692 |