3-Isobutyl-6-methyl-2,5-piperazinedione
| Internal ID | 6fd600dd-28ab-4a43-b785-e1e7d54b436c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 3-methyl-6-(2-methylpropyl)piperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H16N2O2/c1-5(2)4-7-9(13)10-6(3)8(12)11-7/h5-7H,4H2,1-3H3,(H,10,13)(H,11,12) |
| InChI Key | DBJPZCJQDRPOME-UHFFFAOYSA-N |
| Popularity | 8 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 |
| 1803-60-7 |
| 3-Isobutyl-6-methyl-2,5-piperazinedione |
| 3-methyl-6-(2-methylpropyl)piperazine-2,5-dione |
| 35590-72-8 |
| cyclo-(leu-ala) |
| 3-Isobutyl-6-methylpiperazine-2,5-dione |
| SCHEMBL13033905 |
| ACon1_000533 |
| AKOS014212852 |
| FS-6953 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9854 | 98.54% |
| Caco-2 | - | 0.5538 | 55.38% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.6563 | 65.63% |
| OATP2B1 inhibitior | - | 0.8484 | 84.84% |
| OATP1B1 inhibitior | + | 0.9132 | 91.32% |
| OATP1B3 inhibitior | + | 0.9452 | 94.52% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8568 | 85.68% |
| BSEP inhibitior | - | 0.9160 | 91.60% |
| P-glycoprotein inhibitior | - | 0.9532 | 95.32% |
| P-glycoprotein substrate | - | 0.6257 | 62.57% |
| CYP3A4 substrate | - | 0.6578 | 65.78% |
| CYP2C9 substrate | - | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.8630 | 86.30% |
| CYP3A4 inhibition | - | 0.9246 | 92.46% |
| CYP2C9 inhibition | - | 0.9571 | 95.71% |
| CYP2C19 inhibition | - | 0.8216 | 82.16% |
| CYP2D6 inhibition | - | 0.9606 | 96.06% |
| CYP1A2 inhibition | - | 0.9395 | 93.95% |
| CYP2C8 inhibition | - | 0.9873 | 98.73% |
| CYP inhibitory promiscuity | - | 0.9764 | 97.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8323 | 83.23% |
| Carcinogenicity (trinary) | Non-required | 0.7052 | 70.52% |
| Eye corrosion | - | 0.9718 | 97.18% |
| Eye irritation | - | 0.8222 | 82.22% |
| Skin irritation | - | 0.7483 | 74.83% |
| Skin corrosion | - | 0.9110 | 91.10% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6340 | 63.40% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | - | 0.8688 | 86.88% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5130 | 51.30% |
| Acute Oral Toxicity (c) | III | 0.6218 | 62.18% |
| Estrogen receptor binding | - | 0.6872 | 68.72% |
| Androgen receptor binding | - | 0.7337 | 73.37% |
| Thyroid receptor binding | - | 0.8231 | 82.31% |
| Glucocorticoid receptor binding | - | 0.8820 | 88.20% |
| Aromatase binding | - | 0.7871 | 78.71% |
| PPAR gamma | - | 0.9145 | 91.45% |
| Honey bee toxicity | - | 0.9190 | 91.90% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.8711 | 87.11% |
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 | 96.29% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.63% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.09% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.13% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.70% | 90.08% |
| CHEMBL1949 | P62937 | Cyclophilin A | 86.30% | 98.57% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.55% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.12% | 95.56% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.50% | 97.23% |
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 | 3634567 |
| LOTUS | LTS0162733 |
| wikiData | Q103818242 |