3-(6-(2-methylpropyl)-2-oxo-1H-pyrazin-3-yl)propanamide
| Internal ID | fa88d70f-bf74-4ee8-82f1-4ad118f7d2a9 |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrazines |
| IUPAC Name | 3-[6-(2-methylpropyl)-2-oxo-1H-pyrazin-3-yl]propanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H17N3O2/c1-7(2)5-8-6-13-9(11(16)14-8)3-4-10(12)15/h6-7H,3-5H2,1-2H3,(H2,12,15)(H,14,16) |
| InChI Key | VIGDUHKZIUVNAL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H17N3O2 |
| Molecular Weight | 223.27 g/mol |
| Exact Mass | 223.132076794 g/mol |
| Topological Polar Surface Area (TPSA) | 84.60 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 0.39 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 3-(6-(2-methylpropyl)-2-oxo-1H-pyrazin-3-yl)propanamide |
| 3-(5-(2-Methylpropyl)-3-oxo-3,4-dihydropyrazin-2-yl)propanimidate |
| 3-[5-(2-Methylpropyl)-3-oxo-3,4-dihydropyrazin-2-yl]propanimidate |
| RefChem:92517 |
| MEGxm0_000117 |
| ACon0_000481 |
| ACon1_000909 |
| CHEBI:207702 |
| NCGC00169240-01 |
| BRD-K65899399-001-01-9 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9929 | 99.29% |
| Caco-2 | + | 0.5624 | 56.24% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6663 | 66.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9342 | 93.42% |
| OATP1B3 inhibitior | + | 0.9467 | 94.67% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6817 | 68.17% |
| BSEP inhibitior | - | 0.7926 | 79.26% |
| P-glycoprotein inhibitior | - | 0.9858 | 98.58% |
| P-glycoprotein substrate | - | 0.7649 | 76.49% |
| CYP3A4 substrate | - | 0.5804 | 58.04% |
| CYP2C9 substrate | - | 0.7980 | 79.80% |
| CYP2D6 substrate | - | 0.8878 | 88.78% |
| CYP3A4 inhibition | - | 0.9619 | 96.19% |
| CYP2C9 inhibition | - | 0.9479 | 94.79% |
| CYP2C19 inhibition | - | 0.7902 | 79.02% |
| CYP2D6 inhibition | - | 0.9537 | 95.37% |
| CYP1A2 inhibition | - | 0.7839 | 78.39% |
| CYP2C8 inhibition | - | 0.9281 | 92.81% |
| CYP inhibitory promiscuity | - | 0.9298 | 92.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6829 | 68.29% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9512 | 95.12% |
| Skin irritation | - | 0.7985 | 79.85% |
| Skin corrosion | - | 0.9141 | 91.41% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4821 | 48.21% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6822 | 68.22% |
| skin sensitisation | - | 0.8684 | 86.84% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8390 | 83.90% |
| Acute Oral Toxicity (c) | III | 0.6984 | 69.84% |
| Estrogen receptor binding | - | 0.9058 | 90.58% |
| Androgen receptor binding | - | 0.7916 | 79.16% |
| Thyroid receptor binding | - | 0.5476 | 54.76% |
| Glucocorticoid receptor binding | - | 0.5727 | 57.27% |
| Aromatase binding | - | 0.6541 | 65.41% |
| PPAR gamma | - | 0.7172 | 71.72% |
| Honey bee toxicity | - | 0.9328 | 93.28% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.9097 | 90.97% |
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 | 96.44% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 95.28% | 89.34% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.54% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.47% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.05% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.22% | 97.25% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.13% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.61% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.12% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.63% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.79% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.47% | 99.23% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.07% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.07% | 94.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.99% | 90.17% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.45% | 92.29% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.54% | 89.63% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.34% | 83.10% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.62% | 95.50% |
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 | 23983648 |
| LOTUS | LTS0179771 |
| wikiData | Q105286821 |