2,4-Pyrrolidinedione, 3-acetyl-5-(1-methylpropyl)-
| Internal ID | 0cf139d0-16f7-4a66-97ee-c5cb630d8fb4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > 1,3-dicarbonyl compounds > Beta-diketones |
| IUPAC Name | 3-acetyl-5-butan-2-ylpyrrolidine-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,7-8H,4H2,1-3H3,(H,11,14) |
| InChI Key | KLBSRSYHIIAQTG-UHFFFAOYSA-N |
| Popularity | 13 references in papers |
| Molecular Formula | C10H15NO3 |
| Molecular Weight | 197.23 g/mol |
| Exact Mass | 197.10519334 g/mol |
| Topological Polar Surface Area (TPSA) | 63.20 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.31 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 2,4-Pyrrolidinedione, 3-acetyl-5-(1-methylpropyl)- |
| 3-acetyl-5-butan-2-ylpyrrolidine-2,4-dione |
| 3-Acetyl-5-(1-methylpropyl)-2,4-pyrrolidinedione |
| DTXSID70954682 |
| 4-Acetyl-2-(butan-2-yl)-5-hydroxy-2,4-dihydro-3H-pyrrol-3-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | - | 0.5472 | 54.72% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7384 | 73.84% |
| OATP2B1 inhibitior | - | 0.8512 | 85.12% |
| OATP1B1 inhibitior | + | 0.8659 | 86.59% |
| OATP1B3 inhibitior | + | 0.9488 | 94.88% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9250 | 92.50% |
| P-glycoprotein inhibitior | - | 0.9389 | 93.89% |
| P-glycoprotein substrate | - | 0.7457 | 74.57% |
| CYP3A4 substrate | - | 0.6409 | 64.09% |
| CYP2C9 substrate | - | 0.5523 | 55.23% |
| CYP2D6 substrate | - | 0.8568 | 85.68% |
| CYP3A4 inhibition | - | 0.9424 | 94.24% |
| CYP2C9 inhibition | - | 0.8689 | 86.89% |
| CYP2C19 inhibition | - | 0.9274 | 92.74% |
| CYP2D6 inhibition | - | 0.9055 | 90.55% |
| CYP1A2 inhibition | - | 0.7997 | 79.97% |
| CYP2C8 inhibition | - | 0.9691 | 96.91% |
| CYP inhibitory promiscuity | - | 0.8956 | 89.56% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8843 | 88.43% |
| Carcinogenicity (trinary) | Non-required | 0.5681 | 56.81% |
| Eye corrosion | - | 0.9523 | 95.23% |
| Eye irritation | - | 0.9086 | 90.86% |
| Skin irritation | - | 0.8119 | 81.19% |
| Skin corrosion | - | 0.9295 | 92.95% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5844 | 58.44% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6209 | 62.09% |
| skin sensitisation | - | 0.8660 | 86.60% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6461 | 64.61% |
| Acute Oral Toxicity (c) | III | 0.6269 | 62.69% |
| Estrogen receptor binding | - | 0.7372 | 73.72% |
| Androgen receptor binding | - | 0.7849 | 78.49% |
| Thyroid receptor binding | - | 0.6237 | 62.37% |
| Glucocorticoid receptor binding | - | 0.8708 | 87.08% |
| Aromatase binding | - | 0.7981 | 79.81% |
| PPAR gamma | - | 0.9250 | 92.50% |
| Honey bee toxicity | - | 0.8995 | 89.95% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | - | 0.7892 | 78.92% |
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 | 96.89% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.91% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.00% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.55% | 97.25% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.66% | 98.59% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.70% | 89.34% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.86% | 96.47% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.07% | 94.75% |
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 | 104833 |
| LOTUS | LTS0135675 |
| wikiData | Q82934027 |