3-(2-Butanyl)-6-methyl-2,5-piperazinedione
| Internal ID | 121c712c-08d9-4c0a-b8f1-6b6a67e48c93 |
| 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-methylpiperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H16N2O2/c1-4-5(2)7-9(13)10-6(3)8(12)11-7/h5-7H,4H2,1-3H3,(H,10,13)(H,11,12) |
| InChI Key | JDRIJDPCYNFZIT-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C9H16N2O2 |
| Molecular Weight | 184.24 g/mol |
| Exact Mass | 184.121177757 g/mol |
| Topological Polar Surface Area (TPSA) | 58.20 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.04 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 90821-99-1 |
| 3-butan-2-yl-6-methylpiperazine-2,5-dione |
| SCHEMBL17867288 |
| DTXSID801334341 |
| HY-N9251 |
| AKOS012403656 |
| MS-22991 |
| CS-0159114 |
| 3-(2-Butanyl)-6-methyl-2,5-piperazinedione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9583 | 95.83% |
| Caco-2 | - | 0.5278 | 52.78% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.6831 | 68.31% |
| OATP2B1 inhibitior | - | 0.8505 | 85.05% |
| OATP1B1 inhibitior | + | 0.8831 | 88.31% |
| OATP1B3 inhibitior | + | 0.9465 | 94.65% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9068 | 90.68% |
| BSEP inhibitior | - | 0.9260 | 92.60% |
| P-glycoprotein inhibitior | - | 0.9477 | 94.77% |
| P-glycoprotein substrate | - | 0.7465 | 74.65% |
| CYP3A4 substrate | - | 0.6815 | 68.15% |
| CYP2C9 substrate | - | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.8630 | 86.30% |
| CYP3A4 inhibition | - | 0.8599 | 85.99% |
| CYP2C9 inhibition | - | 0.9123 | 91.23% |
| CYP2C19 inhibition | - | 0.8617 | 86.17% |
| CYP2D6 inhibition | - | 0.9565 | 95.65% |
| CYP1A2 inhibition | - | 0.9284 | 92.84% |
| CYP2C8 inhibition | - | 0.9813 | 98.13% |
| CYP inhibitory promiscuity | - | 0.9584 | 95.84% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8413 | 84.13% |
| Carcinogenicity (trinary) | Non-required | 0.6676 | 66.76% |
| Eye corrosion | - | 0.9780 | 97.80% |
| Eye irritation | - | 0.9047 | 90.47% |
| Skin irritation | - | 0.7595 | 75.95% |
| Skin corrosion | - | 0.9182 | 91.82% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6467 | 64.67% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8768 | 87.68% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5497 | 54.97% |
| Acute Oral Toxicity (c) | III | 0.6383 | 63.83% |
| Estrogen receptor binding | - | 0.8344 | 83.44% |
| Androgen receptor binding | - | 0.7796 | 77.96% |
| Thyroid receptor binding | - | 0.7180 | 71.80% |
| Glucocorticoid receptor binding | - | 0.8817 | 88.17% |
| Aromatase binding | - | 0.7558 | 75.58% |
| PPAR gamma | - | 0.9227 | 92.27% |
| Honey bee toxicity | - | 0.9101 | 91.01% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.7789 | 77.89% |
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 | 95.70% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.23% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.97% | 94.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.69% | 90.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.55% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.73% | 97.79% |
| CHEMBL1949 | P62937 | Cyclophilin A | 87.14% | 98.57% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.19% | 98.59% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.91% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.59% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.25% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.12% | 95.56% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 80.46% | 89.92% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 45359405 |
| LOTUS | LTS0077005 |
| wikiData | Q104169414 |