6-Benzyl-3-isopropyl-2(1H)-pyrazinone
| Internal ID | c78dfd8d-c251-42a2-8af1-c2e4983bedcc |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrazines |
| IUPAC Name | 6-benzyl-3-propan-2-yl-1H-pyrazin-2-one |
| SMILES (Canonical) | CC(C)C1=NC=C(NC1=O)CC2=CC=CC=C2 |
| SMILES (Isomeric) | CC(C)C1=NC=C(NC1=O)CC2=CC=CC=C2 |
| InChI | InChI=1S/C14H16N2O/c1-10(2)13-14(17)16-12(9-15-13)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,16,17) |
| InChI Key | CZUORGWXUVRUMV-UHFFFAOYSA-N |
| Popularity | 11 references in papers |
| Molecular Formula | C14H16N2O |
| Molecular Weight | 228.29 g/mol |
| Exact Mass | 228.126263138 g/mol |
| Topological Polar Surface Area (TPSA) | 41.50 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.48 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 170713-71-0 |
| Phevalin |
| 6-Benzyl-3-isopropyl-2(1H)-pyrazinone |
| 6-benzyl-3-propan-2-yl-1H-pyrazin-2-one |
| CHEBI:167320 |
| RefChem:173149 |
| 6-Benzyl-3-isopropylpyrazin-2-one |
| 3-(1-Methylethyl)-6-(phenylmethyl)-2(1H)-pyrazinone |
| 6-Benzyl-3-isopropylpyrazin-2(1H)-one |
| 6-benzyl-3-(propan-2-yl)-1,2-dihydropyrazin-2-one |
| 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 | + | 0.7324 | 73.24% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8163 | 81.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8918 | 89.18% |
| OATP1B3 inhibitior | + | 0.9502 | 95.02% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.7564 | 75.64% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.8723 | 87.23% |
| P-glycoprotein substrate | - | 0.9396 | 93.96% |
| CYP3A4 substrate | - | 0.5700 | 57.00% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8929 | 89.29% |
| CYP3A4 inhibition | - | 0.8485 | 84.85% |
| CYP2C9 inhibition | - | 0.9258 | 92.58% |
| CYP2C19 inhibition | - | 0.5858 | 58.58% |
| CYP2D6 inhibition | - | 0.9518 | 95.18% |
| CYP1A2 inhibition | + | 0.7989 | 79.89% |
| CYP2C8 inhibition | - | 0.8305 | 83.05% |
| CYP inhibitory promiscuity | + | 0.5860 | 58.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.7405 | 74.05% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.8698 | 86.98% |
| Skin irritation | - | 0.7647 | 76.47% |
| Skin corrosion | - | 0.9486 | 94.86% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6594 | 65.94% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5356 | 53.56% |
| skin sensitisation | - | 0.8194 | 81.94% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.4516 | 45.16% |
| Acute Oral Toxicity (c) | III | 0.7157 | 71.57% |
| Estrogen receptor binding | - | 0.6471 | 64.71% |
| Androgen receptor binding | - | 0.7384 | 73.84% |
| Thyroid receptor binding | + | 0.6033 | 60.33% |
| Glucocorticoid receptor binding | + | 0.6314 | 63.14% |
| Aromatase binding | + | 0.8065 | 80.65% |
| PPAR gamma | - | 0.8134 | 81.34% |
| Honey bee toxicity | - | 0.8543 | 85.43% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.6262 | 62.62% |
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 | 96.13% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.17% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.11% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.24% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.14% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.45% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.98% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.34% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.18% | 86.33% |
| CHEMBL2424504 | P29375 | Lysine-specific demethylase 5A | 81.94% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.72% | 99.15% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.03% | 89.34% |
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 | 10376483 |
| LOTUS | LTS0152556 |
| wikiData | Q75069852 |