3-Benzylidene-1-methyl-6-(2-methylpropyl)piperazine-2,5-dione
| Internal ID | 588ac74f-38a2-4229-9347-e7485693ca49 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 3-benzylidene-1-methyl-6-(2-methylpropyl)piperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H20N2O2/c1-11(2)9-14-15(19)17-13(16(20)18(14)3)10-12-7-5-4-6-8-12/h4-8,10-11,14H,9H2,1-3H3,(H,17,19) |
| InChI Key | LOVLOUWGLUGEOM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H20N2O2 |
| Molecular Weight | 272.34 g/mol |
| Exact Mass | 272.152477885 g/mol |
| Topological Polar Surface Area (TPSA) | 49.40 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.03 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9900 | 99.00% |
| Caco-2 | + | 0.9195 | 91.95% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7087 | 70.87% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.9102 | 91.02% |
| OATP1B3 inhibitior | + | 0.9355 | 93.55% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6467 | 64.67% |
| BSEP inhibitior | - | 0.4540 | 45.40% |
| P-glycoprotein inhibitior | - | 0.8097 | 80.97% |
| P-glycoprotein substrate | - | 0.6546 | 65.46% |
| CYP3A4 substrate | - | 0.5592 | 55.92% |
| CYP2C9 substrate | + | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.8727 | 87.27% |
| CYP3A4 inhibition | - | 0.5511 | 55.11% |
| CYP2C9 inhibition | - | 0.8351 | 83.51% |
| CYP2C19 inhibition | - | 0.6860 | 68.60% |
| CYP2D6 inhibition | - | 0.9178 | 91.78% |
| CYP1A2 inhibition | - | 0.7988 | 79.88% |
| CYP2C8 inhibition | - | 0.8833 | 88.33% |
| CYP inhibitory promiscuity | - | 0.7219 | 72.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8423 | 84.23% |
| Carcinogenicity (trinary) | Non-required | 0.6323 | 63.23% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9837 | 98.37% |
| Skin irritation | - | 0.7128 | 71.28% |
| Skin corrosion | - | 0.8995 | 89.95% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8101 | 81.01% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8582 | 85.82% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6818 | 68.18% |
| Acute Oral Toxicity (c) | III | 0.6525 | 65.25% |
| Estrogen receptor binding | - | 0.5066 | 50.66% |
| Androgen receptor binding | + | 0.8087 | 80.87% |
| Thyroid receptor binding | + | 0.5348 | 53.48% |
| Glucocorticoid receptor binding | - | 0.5920 | 59.20% |
| Aromatase binding | + | 0.6809 | 68.09% |
| PPAR gamma | - | 0.6980 | 69.80% |
| Honey bee toxicity | - | 0.9230 | 92.30% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| 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 | 98.51% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.09% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.91% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.87% | 91.11% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 87.29% | 89.44% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.80% | 94.75% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 86.31% | 92.97% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.10% | 86.33% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 85.91% | 92.12% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.58% | 93.99% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.22% | 96.47% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.89% | 89.67% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.39% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.30% | 90.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.89% | 94.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.78% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.49% | 97.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.14% | 90.00% |
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 | 163061966 |
| LOTUS | LTS0175474 |
| wikiData | Q104171174 |