3-benzyl-5,6-dimethyl-1H-pyrazin-2-one
| Internal ID | f99b42fa-0dd6-4793-833e-5b1379eddf07 |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrazines |
| IUPAC Name | 3-benzyl-5,6-dimethyl-1H-pyrazin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H14N2O/c1-9-10(2)15-13(16)12(14-9)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,15,16) |
| InChI Key | AXMUKMJAQMVEAP-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C13H14N2O |
| Molecular Weight | 214.26 g/mol |
| Exact Mass | 214.110613074 g/mol |
| Topological Polar Surface Area (TPSA) | 41.50 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.98 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| SCHEMBL9435590 |
| AXMUKMJAQMVEAP-UHFFFAOYSA-N |
| 2-hydroxy-3-benzyl-5,6-dimethyl-pyrazine |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | + | 0.6839 | 68.39% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7885 | 78.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9203 | 92.03% |
| OATP1B3 inhibitior | + | 0.9467 | 94.67% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8314 | 83.14% |
| BSEP inhibitior | + | 0.6907 | 69.07% |
| P-glycoprotein inhibitior | - | 0.9336 | 93.36% |
| P-glycoprotein substrate | - | 0.9252 | 92.52% |
| CYP3A4 substrate | - | 0.6086 | 60.86% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8948 | 89.48% |
| CYP3A4 inhibition | - | 0.8503 | 85.03% |
| CYP2C9 inhibition | - | 0.9363 | 93.63% |
| CYP2C19 inhibition | - | 0.6813 | 68.13% |
| CYP2D6 inhibition | - | 0.9583 | 95.83% |
| CYP1A2 inhibition | + | 0.6441 | 64.41% |
| CYP2C8 inhibition | - | 0.8577 | 85.77% |
| CYP inhibitory promiscuity | + | 0.5613 | 56.13% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.7306 | 73.06% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9217 | 92.17% |
| Skin irritation | - | 0.7677 | 76.77% |
| Skin corrosion | - | 0.9501 | 95.01% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5169 | 51.69% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.7681 | 76.81% |
| skin sensitisation | - | 0.8177 | 81.77% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6168 | 61.68% |
| Acute Oral Toxicity (c) | III | 0.7318 | 73.18% |
| Estrogen receptor binding | - | 0.6049 | 60.49% |
| Androgen receptor binding | - | 0.6063 | 60.63% |
| Thyroid receptor binding | + | 0.5548 | 55.48% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.7047 | 70.47% |
| PPAR gamma | - | 0.4906 | 49.06% |
| Honey bee toxicity | - | 0.9526 | 95.26% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.5928 | 59.28% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.06% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 95.43% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.07% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.11% | 94.73% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 85.40% | 87.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.78% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.97% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.49% | 94.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.17% | 93.03% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.68% | 97.00% |
| CHEMBL1952 | P04818 | Thymidylate synthase | 80.31% | 93.53% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.02% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10176742 |
| LOTUS | LTS0186590 |
| wikiData | Q77498625 |