2,6-Diethyl-3,5-dimethylpyrazine
| Internal ID | c9b28f9c-5ea5-49e7-a5dd-e0528bbe611d |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrazines |
| IUPAC Name | 2,6-diethyl-3,5-dimethylpyrazine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H16N2/c1-5-9-7(3)11-8(4)10(6-2)12-9/h5-6H2,1-4H3 |
| InChI Key | LQIGIQZSHAYEKN-UHFFFAOYSA-N |
| Popularity | 4 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 |
| 18940-74-4 |
| Pyrazine, 2,6-diethyl-3,5-dimethyl- |
| BJL23XD5UT |
| SCHEMBL10391849 |
| CHEBI:193708 |
| LQIGIQZSHAYEKN-UHFFFAOYSA-N |
| DTXSID501301090 |
| 2,6-Dimethyl-3,5-diethylpyrazine |
| 3,5-Diethyl-2,6-dimethylpyrazine |
| AKOS006370980 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.7220 | 72.20% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.5932 | 59.32% |
| OATP2B1 inhibitior | - | 0.8538 | 85.38% |
| OATP1B1 inhibitior | + | 0.9604 | 96.04% |
| OATP1B3 inhibitior | + | 0.9489 | 94.89% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8345 | 83.45% |
| P-glycoprotein inhibitior | - | 0.9630 | 96.30% |
| P-glycoprotein substrate | - | 0.9389 | 93.89% |
| CYP3A4 substrate | - | 0.7481 | 74.81% |
| CYP2C9 substrate | - | 0.6057 | 60.57% |
| CYP2D6 substrate | - | 0.7086 | 70.86% |
| CYP3A4 inhibition | - | 0.8273 | 82.73% |
| CYP2C9 inhibition | - | 0.8947 | 89.47% |
| CYP2C19 inhibition | - | 0.8203 | 82.03% |
| CYP2D6 inhibition | - | 0.8555 | 85.55% |
| CYP1A2 inhibition | + | 0.6535 | 65.35% |
| CYP2C8 inhibition | - | 0.9374 | 93.74% |
| CYP inhibitory promiscuity | - | 0.7577 | 75.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7100 | 71.00% |
| Carcinogenicity (trinary) | Non-required | 0.6559 | 65.59% |
| Eye corrosion | - | 0.8952 | 89.52% |
| Eye irritation | + | 0.9774 | 97.74% |
| Skin irritation | + | 0.6003 | 60.03% |
| Skin corrosion | - | 0.6784 | 67.84% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5515 | 55.15% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.5518 | 55.18% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5981 | 59.81% |
| Acute Oral Toxicity (c) | II | 0.6639 | 66.39% |
| Estrogen receptor binding | - | 0.8826 | 88.26% |
| Androgen receptor binding | - | 0.7076 | 70.76% |
| Thyroid receptor binding | - | 0.6615 | 66.15% |
| Glucocorticoid receptor binding | - | 0.8609 | 86.09% |
| Aromatase binding | - | 0.8739 | 87.39% |
| PPAR gamma | - | 0.8063 | 80.63% |
| Honey bee toxicity | - | 0.9676 | 96.76% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.3623 | 36.23% |
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 | 87.22% | 93.65% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.54% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.36% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 22152543 |
| LOTUS | LTS0099026 |
| wikiData | Q77570114 |