2,5-Diethyl-3,6-dimethylpyrazine
| Internal ID | 60d1ddd3-2ff5-4f49-ac00-53d05e213316 |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrazines |
| IUPAC Name | 2,5-diethyl-3,6-dimethylpyrazine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H16N2/c1-5-9-7(3)12-10(6-2)8(4)11-9/h5-6H2,1-4H3 |
| InChI Key | WOKWCTYNOKUPRA-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C10H16N2 |
| Molecular Weight | 164.25 g/mol |
| Exact Mass | 164.131348519 g/mol |
| Topological Polar Surface Area (TPSA) | 25.80 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.22 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 18903-30-5 |
| DTXSID50506284 |
| RefChem:1060081 |
| DTXCID80457093 |
| Pyrazine, 2,5-diethyl-3,6-dimethyl- |
| MFCD18449287 |
| SCHEMBL10393962 |
| WOKWCTYNOKUPRA-UHFFFAOYSA- |
| CHEBI:187740 |
| WOKWCTYNOKUPRA-UHFFFAOYSA-N |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | + | 0.7773 | 77.73% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.4507 | 45.07% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.9642 | 96.42% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7845 | 78.45% |
| P-glycoprotein inhibitior | - | 0.9581 | 95.81% |
| P-glycoprotein substrate | - | 0.9427 | 94.27% |
| CYP3A4 substrate | - | 0.7575 | 75.75% |
| CYP2C9 substrate | - | 0.6057 | 60.57% |
| CYP2D6 substrate | - | 0.7086 | 70.86% |
| CYP3A4 inhibition | - | 0.9332 | 93.32% |
| CYP2C9 inhibition | - | 0.9112 | 91.12% |
| CYP2C19 inhibition | - | 0.8289 | 82.89% |
| CYP2D6 inhibition | - | 0.8624 | 86.24% |
| CYP1A2 inhibition | + | 0.6851 | 68.51% |
| CYP2C8 inhibition | - | 0.9421 | 94.21% |
| CYP inhibitory promiscuity | - | 0.8037 | 80.37% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.6127 | 61.27% |
| Eye corrosion | - | 0.9227 | 92.27% |
| Eye irritation | + | 0.9340 | 93.40% |
| Skin irritation | + | 0.6129 | 61.29% |
| Skin corrosion | - | 0.7087 | 70.87% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5345 | 53.45% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.7875 | 78.75% |
| skin sensitisation | + | 0.5054 | 50.54% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6068 | 60.68% |
| Acute Oral Toxicity (c) | II | 0.6564 | 65.64% |
| Estrogen receptor binding | - | 0.9224 | 92.24% |
| Androgen receptor binding | - | 0.7076 | 70.76% |
| Thyroid receptor binding | - | 0.6681 | 66.81% |
| Glucocorticoid receptor binding | - | 0.9039 | 90.39% |
| Aromatase binding | - | 0.8820 | 88.20% |
| PPAR gamma | - | 0.7709 | 77.09% |
| Honey bee toxicity | - | 0.9715 | 97.15% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 | 88.81% | 93.65% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.36% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.01% | 94.73% |
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 | 12669071 |
| LOTUS | LTS0016274 |
| wikiData | Q77422748 |