2,5-Piperazinedione, 3-(1-methylethyl)-6-(1-methylpropyl)-
| Internal ID | bfd20b73-91a5-4c81-9103-2a0283828314 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 3-butan-2-yl-6-propan-2-ylpiperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H20N2O2/c1-5-7(4)9-11(15)12-8(6(2)3)10(14)13-9/h6-9H,5H2,1-4H3,(H,12,15)(H,13,14) |
| InChI Key | XIQXUFYJMBDYSU-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C11H20N2O2 |
| Molecular Weight | 212.29 g/mol |
| Exact Mass | 212.152477885 g/mol |
| Topological Polar Surface Area (TPSA) | 58.20 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 0.67 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| Cyclo(Ile-Val) |
| 2,5-Piperazinedione, 3-(1-methylethyl)-6-(1-methylpropyl)- |
| 3-butan-2-yl-6-propan-2-ylpiperazine-2,5-dione |
| 3-(butan-2-yl)-6-(propan-2-yl)piperazine-2,5-dione |
| 3-(sec-butyl)-6-isopropylpiperazine-2,5-dione |
| SCHEMBL17867144 |
| DTXSID50439982 |
| AKOS012403654 |
| FS-6938 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9705 | 97.05% |
| Caco-2 | - | 0.6357 | 63.57% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7250 | 72.50% |
| OATP2B1 inhibitior | - | 0.8526 | 85.26% |
| OATP1B1 inhibitior | + | 0.9072 | 90.72% |
| OATP1B3 inhibitior | + | 0.9444 | 94.44% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8818 | 88.18% |
| BSEP inhibitior | - | 0.9495 | 94.95% |
| P-glycoprotein inhibitior | - | 0.8874 | 88.74% |
| P-glycoprotein substrate | - | 0.8201 | 82.01% |
| CYP3A4 substrate | - | 0.7090 | 70.90% |
| CYP2C9 substrate | - | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.8630 | 86.30% |
| CYP3A4 inhibition | - | 0.8445 | 84.45% |
| CYP2C9 inhibition | - | 0.9039 | 90.39% |
| CYP2C19 inhibition | - | 0.8321 | 83.21% |
| CYP2D6 inhibition | - | 0.9521 | 95.21% |
| CYP1A2 inhibition | - | 0.9196 | 91.96% |
| CYP2C8 inhibition | - | 0.9880 | 98.80% |
| CYP inhibitory promiscuity | - | 0.9503 | 95.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8413 | 84.13% |
| Carcinogenicity (trinary) | Non-required | 0.6806 | 68.06% |
| Eye corrosion | - | 0.9754 | 97.54% |
| Eye irritation | - | 0.8838 | 88.38% |
| Skin irritation | - | 0.7716 | 77.16% |
| Skin corrosion | - | 0.9091 | 90.91% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6030 | 60.30% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6552 | 65.52% |
| skin sensitisation | - | 0.8659 | 86.59% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.4776 | 47.76% |
| Acute Oral Toxicity (c) | III | 0.6253 | 62.53% |
| Estrogen receptor binding | - | 0.6256 | 62.56% |
| Androgen receptor binding | - | 0.7604 | 76.04% |
| Thyroid receptor binding | - | 0.5798 | 57.98% |
| Glucocorticoid receptor binding | - | 0.7705 | 77.05% |
| Aromatase binding | - | 0.7968 | 79.68% |
| PPAR gamma | - | 0.8329 | 83.29% |
| Honey bee toxicity | - | 0.8940 | 89.40% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.6859 | 68.59% |
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 | 95.53% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.09% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.98% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.61% | 90.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.91% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.23% | 97.79% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.37% | 98.59% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 86.08% | 89.92% |
| CHEMBL1949 | P62937 | Cyclophilin A | 84.99% | 98.57% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.46% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.74% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.88% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.12% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10443165 |
| LOTUS | LTS0225616 |
| wikiData | Q82256110 |