2,3,5,6-Tetramethylpyrazine
| Internal ID | 6216db2d-44c3-4776-872b-7e02be21c419 |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrazines |
| IUPAC Name | 2,3,5,6-tetramethylpyrazine |
| SMILES (Canonical) | CC1=C(N=C(C(=N1)C)C)C |
| SMILES (Isomeric) | CC1=C(N=C(C(=N1)C)C)C |
| InChI | InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3 |
| InChI Key | FINHMKGKINIASC-UHFFFAOYSA-N |
| Popularity | 1,823 references in papers |
| Molecular Formula | C8H12N2 |
| Molecular Weight | 136.19 g/mol |
| Exact Mass | 136.100048391 g/mol |
| Topological Polar Surface Area (TPSA) | 25.80 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.71 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| TETRAMETHYLPYRAZINE |
| 1124-11-4 |
| Ligustrazine |
| Pyrazine, tetramethyl- |
| Bs factor |
| Tetrapyrazine |
| Tetramethylpyrazin |
| Chuanxiongzine |
| Liqustrazine |
| Ligustizine |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9915 | 99.15% |
| Caco-2 | - | 0.6722 | 67.22% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.7274 | 72.74% |
| OATP2B1 inhibitior | - | 0.8692 | 86.92% |
| OATP1B1 inhibitior | + | 0.9801 | 98.01% |
| OATP1B3 inhibitior | + | 0.9588 | 95.88% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8666 | 86.66% |
| P-glycoprotein inhibitior | - | 0.9596 | 95.96% |
| P-glycoprotein substrate | - | 0.9934 | 99.34% |
| CYP3A4 substrate | - | 0.8107 | 81.07% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7923 | 79.23% |
| CYP3A4 inhibition | - | 0.8290 | 82.90% |
| CYP2C9 inhibition | - | 0.9356 | 93.56% |
| CYP2C19 inhibition | - | 0.7115 | 71.15% |
| CYP2D6 inhibition | - | 0.9017 | 90.17% |
| CYP1A2 inhibition | + | 0.6110 | 61.10% |
| CYP2C8 inhibition | - | 0.9873 | 98.73% |
| CYP inhibitory promiscuity | - | 0.7881 | 78.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5377 | 53.77% |
| Eye corrosion | - | 0.7666 | 76.66% |
| Eye irritation | + | 0.9628 | 96.28% |
| Skin irritation | + | 0.8003 | 80.03% |
| Skin corrosion | - | 0.7114 | 71.14% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6614 | 66.14% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.7875 | 78.75% |
| skin sensitisation | + | 0.5159 | 51.59% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6226 | 62.26% |
| Acute Oral Toxicity (c) | III | 0.8056 | 80.56% |
| Estrogen receptor binding | - | 0.9075 | 90.75% |
| Androgen receptor binding | - | 0.7642 | 76.42% |
| Thyroid receptor binding | - | 0.6345 | 63.45% |
| Glucocorticoid receptor binding | - | 0.8803 | 88.03% |
| Aromatase binding | - | 0.7922 | 79.22% |
| PPAR gamma | - | 0.8399 | 83.99% |
| Honey bee toxicity | - | 0.9846 | 98.46% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.8000 | 80.00% |
| Fish aquatic toxicity | - | 0.7274 | 72.74% |
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 |
|---|---|---|---|---|
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.56% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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To see more specific details click the taxa you are interested in.
| PubChem | 14296 |
| NPASS | NPC284039 |
| LOTUS | LTS0230758 |
| wikiData | Q11319317 |