N-[3-(5-butan-2-yl-6-oxo-1H-pyrazin-2-yl)propyl]acetamide
| Internal ID | c3e0f228-f334-406d-bee5-14c762721ef3 |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrazines |
| IUPAC Name | N-[3-(5-butan-2-yl-6-oxo-1H-pyrazin-2-yl)propyl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H21N3O2/c1-4-9(2)12-13(18)16-11(8-15-12)6-5-7-14-10(3)17/h8-9H,4-7H2,1-3H3,(H,14,17)(H,16,18) |
| InChI Key | MGTQLUNHALWRKA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H21N3O2 |
| Molecular Weight | 251.32 g/mol |
| Exact Mass | 251.16337692 g/mol |
| Topological Polar Surface Area (TPSA) | 70.60 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.35 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of N-[3-(5-butan-2-yl-6-oxo-1H-pyrazin-2-yl)propyl]acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-3-5-butan-2-yl-6-oxo-1h-pyrazin-2-ylpropylacetamide.jpg "2D Structure of N-[3-(5-butan-2-yl-6-oxo-1H-pyrazin-2-yl)propyl]acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9915 | 99.15% |
| Caco-2 | - | 0.5825 | 58.25% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5239 | 52.39% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.8612 | 86.12% |
| OATP1B3 inhibitior | + | 0.9391 | 93.91% |
| MATE1 inhibitior | - | 0.8609 | 86.09% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.5937 | 59.37% |
| P-glycoprotein inhibitior | - | 0.9328 | 93.28% |
| P-glycoprotein substrate | + | 0.5053 | 50.53% |
| CYP3A4 substrate | - | 0.5587 | 55.87% |
| CYP2C9 substrate | - | 0.7826 | 78.26% |
| CYP2D6 substrate | - | 0.8868 | 88.68% |
| CYP3A4 inhibition | - | 0.9261 | 92.61% |
| CYP2C9 inhibition | - | 0.9179 | 91.79% |
| CYP2C19 inhibition | - | 0.8301 | 83.01% |
| CYP2D6 inhibition | - | 0.9405 | 94.05% |
| CYP1A2 inhibition | - | 0.6120 | 61.20% |
| CYP2C8 inhibition | - | 0.9269 | 92.69% |
| CYP inhibitory promiscuity | - | 0.9233 | 92.33% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6824 | 68.24% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9416 | 94.16% |
| Skin irritation | - | 0.7761 | 77.61% |
| Skin corrosion | - | 0.9142 | 91.42% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8737 | 87.37% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7206 | 72.06% |
| Acute Oral Toxicity (c) | III | 0.6390 | 63.90% |
| Estrogen receptor binding | - | 0.7883 | 78.83% |
| Androgen receptor binding | - | 0.7923 | 79.23% |
| Thyroid receptor binding | + | 0.5908 | 59.08% |
| Glucocorticoid receptor binding | - | 0.6111 | 61.11% |
| Aromatase binding | - | 0.8010 | 80.10% |
| PPAR gamma | - | 0.7351 | 73.51% |
| Honey bee toxicity | - | 0.9690 | 96.90% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.6927 | 69.27% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 97.25% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.99% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.70% | 98.95% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 95.45% | 98.59% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.40% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.71% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.07% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.66% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.16% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.12% | 90.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.28% | 89.34% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.30% | 94.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.00% | 97.21% |
| CHEMBL4296013 | Q5VWK5 | Interleukin-23 receptor | 84.00% | 88.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 83.94% | 97.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.47% | 90.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.01% | 96.90% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.83% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.26% | 85.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.17% | 90.08% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.70% | 81.11% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 80.14% | 89.92% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162815515 |
| LOTUS | LTS0107144 |
| wikiData | Q104171679 |