3-Benzylidene-6-butan-2-ylpiperazine-2,5-dione
| Internal ID | 360996f3-722a-4123-b80d-f6992bd05985 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 3-benzylidene-6-butan-2-ylpiperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18N2O2/c1-3-10(2)13-15(19)16-12(14(18)17-13)9-11-7-5-4-6-8-11/h4-10,13H,3H2,1-2H3,(H,16,19)(H,17,18) |
| InChI Key | GDIPYEGXOVHMRG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18N2O2 |
| Molecular Weight | 258.32 g/mol |
| Exact Mass | 258.136827821 g/mol |
| Topological Polar Surface Area (TPSA) | 58.20 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 1.69 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9865 | 98.65% |
| Caco-2 | + | 0.8462 | 84.62% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7025 | 70.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8641 | 86.41% |
| OATP1B3 inhibitior | + | 0.9452 | 94.52% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9068 | 90.68% |
| BSEP inhibitior | - | 0.4665 | 46.65% |
| P-glycoprotein inhibitior | - | 0.8526 | 85.26% |
| P-glycoprotein substrate | - | 0.7305 | 73.05% |
| CYP3A4 substrate | - | 0.5973 | 59.73% |
| CYP2C9 substrate | + | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.8727 | 87.27% |
| CYP3A4 inhibition | + | 0.6352 | 63.52% |
| CYP2C9 inhibition | - | 0.6717 | 67.17% |
| CYP2C19 inhibition | + | 0.5145 | 51.45% |
| CYP2D6 inhibition | - | 0.9222 | 92.22% |
| CYP1A2 inhibition | - | 0.8325 | 83.25% |
| CYP2C8 inhibition | - | 0.8320 | 83.20% |
| CYP inhibitory promiscuity | - | 0.5219 | 52.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7813 | 78.13% |
| Carcinogenicity (trinary) | Non-required | 0.6046 | 60.46% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9853 | 98.53% |
| Skin irritation | - | 0.7881 | 78.81% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7397 | 73.97% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5908 | 59.08% |
| skin sensitisation | - | 0.8425 | 84.25% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.4671 | 46.71% |
| Acute Oral Toxicity (c) | III | 0.6616 | 66.16% |
| Estrogen receptor binding | + | 0.6880 | 68.80% |
| Androgen receptor binding | + | 0.6468 | 64.68% |
| Thyroid receptor binding | - | 0.5384 | 53.84% |
| Glucocorticoid receptor binding | - | 0.4884 | 48.84% |
| Aromatase binding | + | 0.8385 | 83.85% |
| PPAR gamma | - | 0.6902 | 69.02% |
| Honey bee toxicity | - | 0.8707 | 87.07% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8007 | 80.07% |
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 | 96.61% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.88% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.36% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.03% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.75% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.90% | 94.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.72% | 94.75% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 86.54% | 94.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.48% | 86.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.36% | 94.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.21% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.51% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.31% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 3837953 |
| LOTUS | LTS0045263 |
| wikiData | Q104167069 |