3,6-Bis(2-methylpropyl)-2(1H)-pyrazinone
| Internal ID | d7b6d4d5-bd48-4d9b-9ff7-9039e2bfbe63 |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrazines |
| IUPAC Name | 3,6-bis(2-methylpropyl)-1H-pyrazin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H20N2O/c1-8(2)5-10-7-13-11(6-9(3)4)12(15)14-10/h7-9H,5-6H2,1-4H3,(H,14,15) |
| InChI Key | UYYRKEKHAYEACU-UHFFFAOYSA-N |
| Popularity | 30 references in papers |
| Molecular Formula | C12H20N2O |
| Molecular Weight | 208.30 g/mol |
| Exact Mass | 208.157563266 g/mol |
| Topological Polar Surface Area (TPSA) | 41.50 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.17 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 495-98-7 |
| 3,6-Diisobutylpyrazin-2(1H)-one |
| 3,6-bis(2-methylpropyl)-1H-pyrazin-2-one |
| NSC127442 |
| 3,6-bis(2-methylpropyl)pyrazin-2(1h)-one |
| Pyrazinol,6-diisobutyl- |
| CHEMBL1965563 |
| SCHEMBL16431613 |
| DTXSID30299001 |
| 2(1H)-Pyrazinone,6-diisobutyl- |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7092 | 70.92% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7115 | 71.15% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.9380 | 93.80% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8614 | 86.14% |
| P-glycoprotein inhibitior | - | 0.9744 | 97.44% |
| P-glycoprotein substrate | - | 0.8824 | 88.24% |
| CYP3A4 substrate | - | 0.6396 | 63.96% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8929 | 89.29% |
| CYP3A4 inhibition | - | 0.9281 | 92.81% |
| CYP2C9 inhibition | - | 0.9489 | 94.89% |
| CYP2C19 inhibition | - | 0.7206 | 72.06% |
| CYP2D6 inhibition | - | 0.9410 | 94.10% |
| CYP1A2 inhibition | + | 0.5887 | 58.87% |
| CYP2C8 inhibition | - | 0.9734 | 97.34% |
| CYP inhibitory promiscuity | - | 0.8404 | 84.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.7327 | 73.27% |
| Eye corrosion | - | 0.9819 | 98.19% |
| Eye irritation | + | 0.7206 | 72.06% |
| Skin irritation | - | 0.7262 | 72.62% |
| Skin corrosion | - | 0.9072 | 90.72% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4553 | 45.53% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.7068 | 70.68% |
| skin sensitisation | - | 0.7839 | 78.39% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6310 | 63.10% |
| Acute Oral Toxicity (c) | III | 0.6444 | 64.44% |
| Estrogen receptor binding | - | 0.8988 | 89.88% |
| Androgen receptor binding | - | 0.7815 | 78.15% |
| Thyroid receptor binding | - | 0.5798 | 57.98% |
| Glucocorticoid receptor binding | - | 0.8701 | 87.01% |
| Aromatase binding | - | 0.7200 | 72.00% |
| PPAR gamma | - | 0.8358 | 83.58% |
| Honey bee toxicity | - | 0.8991 | 89.91% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.7157 | 71.57% |
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 |
|---|---|---|---|---|
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 96.14% | 89.34% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.61% | 94.75% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.66% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.45% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.94% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.91% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.76% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.98% | 90.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.95% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.52% | 98.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.94% | 88.56% |
| CHEMBL2424504 | P29375 | Lysine-specific demethylase 5A | 84.94% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.94% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.21% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.24% | 95.56% |
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 | 278143 |
| LOTUS | LTS0159410 |
| wikiData | Q82041152 |