2-Methylacetate-3,5,6-trimethylpyrazine
| Internal ID | 11b490e0-4a90-4c4c-8e6c-207be4d1cd3e |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrazines |
| IUPAC Name | (3,5,6-trimethylpyrazin-2-yl)methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H14N2O2/c1-6-7(2)12-10(8(3)11-6)5-14-9(4)13/h5H2,1-4H3 |
| InChI Key | ANFZDGQJMXVAEI-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H14N2O2 |
| Molecular Weight | 194.23 g/mol |
| Exact Mass | 194.105527694 g/mol |
| Topological Polar Surface Area (TPSA) | 52.10 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.46 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 2-methylacetate-3,5,6-trimethylpyrazine |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | - | 0.5215 | 52.15% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8501 | 85.01% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.9618 | 96.18% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.7888 | 78.88% |
| P-glycoprotein inhibitior | - | 0.9573 | 95.73% |
| P-glycoprotein substrate | - | 0.9748 | 97.48% |
| CYP3A4 substrate | - | 0.5523 | 55.23% |
| CYP2C9 substrate | - | 0.6092 | 60.92% |
| CYP2D6 substrate | - | 0.8879 | 88.79% |
| CYP3A4 inhibition | - | 0.7634 | 76.34% |
| CYP2C9 inhibition | - | 0.9052 | 90.52% |
| CYP2C19 inhibition | - | 0.7790 | 77.90% |
| CYP2D6 inhibition | - | 0.9389 | 93.89% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.8726 | 87.26% |
| CYP inhibitory promiscuity | - | 0.7111 | 71.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7626 | 76.26% |
| Carcinogenicity (trinary) | Non-required | 0.6991 | 69.91% |
| Eye corrosion | - | 0.9835 | 98.35% |
| Eye irritation | + | 0.9211 | 92.11% |
| Skin irritation | - | 0.5987 | 59.87% |
| Skin corrosion | - | 0.9375 | 93.75% |
| Ames mutagenesis | - | 0.7154 | 71.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5976 | 59.76% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.7177 | 71.77% |
| skin sensitisation | - | 0.8273 | 82.73% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.8042 | 80.42% |
| Acute Oral Toxicity (c) | III | 0.6586 | 65.86% |
| Estrogen receptor binding | - | 0.7930 | 79.30% |
| Androgen receptor binding | - | 0.6520 | 65.20% |
| Thyroid receptor binding | - | 0.6523 | 65.23% |
| Glucocorticoid receptor binding | - | 0.8737 | 87.37% |
| Aromatase binding | - | 0.6813 | 68.13% |
| PPAR gamma | - | 0.7867 | 78.67% |
| Honey bee toxicity | - | 0.9476 | 94.76% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6305 | 63.05% |
| Fish aquatic toxicity | - | 0.5864 | 58.64% |
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 | 91.80% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.86% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.27% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.89% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.08% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.73% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85138582 |
| LOTUS | LTS0027922 |
| wikiData | Q103816260 |