(s)-6-(s-Butyl)-3-isopropylpyrazin-2(1h)-one
| Internal ID | b8a50abc-6934-4da4-b258-b4bc11bdab5c |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrazines |
| IUPAC Name | 6-[(2S)-butan-2-yl]-3-propan-2-yl-1H-pyrazin-2-one |
| SMILES (Canonical) | CCC(C)C1=CN=C(C(=O)N1)C(C)C |
| SMILES (Isomeric) | CC[C@H](C)C1=CN=C(C(=O)N1)C(C)C |
| InChI | InChI=1S/C11H18N2O/c1-5-8(4)9-6-12-10(7(2)3)11(14)13-9/h6-8H,5H2,1-4H3,(H,13,14)/t8-/m0/s1 |
| InChI Key | CRRUIEGOEZLZAJ-QMMMGPOBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C11H18N2O |
| Molecular Weight | 194.27 g/mol |
| Exact Mass | 194.141913202 g/mol |
| Topological Polar Surface Area (TPSA) | 41.50 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.41 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| CHEBI:205972 |
| (s)-6-(s-butyl)-3-isopropylpyrazin-2(1h)-one |
| 6-[(2S)-butan-2-yl]-3-propan-2-yl-1H-pyrazin-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9975 | 99.75% |
| Caco-2 | + | 0.6690 | 66.90% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7668 | 76.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9111 | 91.11% |
| OATP1B3 inhibitior | + | 0.9485 | 94.85% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7491 | 74.91% |
| P-glycoprotein inhibitior | - | 0.9657 | 96.57% |
| P-glycoprotein substrate | - | 0.9337 | 93.37% |
| CYP3A4 substrate | - | 0.6805 | 68.05% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8929 | 89.29% |
| CYP3A4 inhibition | - | 0.9066 | 90.66% |
| CYP2C9 inhibition | - | 0.9213 | 92.13% |
| CYP2C19 inhibition | - | 0.7866 | 78.66% |
| CYP2D6 inhibition | - | 0.9516 | 95.16% |
| CYP1A2 inhibition | + | 0.6878 | 68.78% |
| CYP2C8 inhibition | - | 0.9667 | 96.67% |
| CYP inhibitory promiscuity | - | 0.8412 | 84.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6916 | 69.16% |
| Eye corrosion | - | 0.9790 | 97.90% |
| Eye irritation | - | 0.5923 | 59.23% |
| Skin irritation | - | 0.7485 | 74.85% |
| Skin corrosion | - | 0.9124 | 91.24% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5065 | 50.65% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.7392 | 73.92% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5921 | 59.21% |
| Acute Oral Toxicity (c) | III | 0.6808 | 68.08% |
| Estrogen receptor binding | - | 0.8739 | 87.39% |
| Androgen receptor binding | - | 0.7836 | 78.36% |
| Thyroid receptor binding | + | 0.5335 | 53.35% |
| Glucocorticoid receptor binding | - | 0.8402 | 84.02% |
| Aromatase binding | - | 0.8483 | 84.83% |
| PPAR gamma | - | 0.8651 | 86.51% |
| Honey bee toxicity | - | 0.9400 | 94.00% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.5068 | 50.68% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 91.95% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.92% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.99% | 96.09% |
| CHEMBL2424504 | P29375 | Lysine-specific demethylase 5A | 90.76% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.65% | 94.45% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.82% | 98.59% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.46% | 94.73% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.08% | 90.08% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.65% | 89.34% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.65% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.46% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.74% | 94.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.68% | 88.56% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 81.75% | 89.92% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.27% | 97.23% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.54% | 99.23% |
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 | 132278970 |
| LOTUS | LTS0111379 |
| wikiData | Q104968772 |