3,6-Dibenzylidene-2,5-dioxopiperazine
| Internal ID | f0a7c43f-d14d-4359-809f-94d28fcbb708 |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrazines |
| IUPAC Name | 3,6-dibenzylidenepiperazine-2,5-dione |
| SMILES (Canonical) | C1=CC=C(C=C1)C=C2C(=O)NC(=CC3=CC=CC=C3)C(=O)N2 |
| SMILES (Isomeric) | C1=CC=C(C=C1)C=C2C(=O)NC(=CC3=CC=CC=C3)C(=O)N2 |
| InChI | InChI=1S/C18H14N2O2/c21-17-15(11-13-7-3-1-4-8-13)19-18(22)16(20-17)12-14-9-5-2-6-10-14/h1-12H,(H,19,22)(H,20,21) |
| InChI Key | RFSUEJIDSYCCLL-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C18H14N2O2 |
| Molecular Weight | 290.30 g/mol |
| Exact Mass | 290.105527694 g/mol |
| Topological Polar Surface Area (TPSA) | 58.20 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 0.72 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 3,6-dibenzylidenepiperazine-2,5-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9913 | 99.13% |
| Caco-2 | - | 0.5333 | 53.33% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6398 | 63.98% |
| OATP2B1 inhibitior | - | 0.8613 | 86.13% |
| OATP1B1 inhibitior | + | 0.9450 | 94.50% |
| OATP1B3 inhibitior | + | 0.9505 | 95.05% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7154 | 71.54% |
| P-glycoprotein inhibitior | - | 0.7351 | 73.51% |
| P-glycoprotein substrate | - | 0.9902 | 99.02% |
| CYP3A4 substrate | - | 0.7888 | 78.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8727 | 87.27% |
| CYP3A4 inhibition | - | 0.6060 | 60.60% |
| CYP2C9 inhibition | - | 0.5909 | 59.09% |
| CYP2C19 inhibition | - | 0.5243 | 52.43% |
| CYP2D6 inhibition | - | 0.9417 | 94.17% |
| CYP1A2 inhibition | + | 0.6950 | 69.50% |
| CYP2C8 inhibition | - | 0.9613 | 96.13% |
| CYP inhibitory promiscuity | - | 0.5453 | 54.53% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8413 | 84.13% |
| Carcinogenicity (trinary) | Non-required | 0.7152 | 71.52% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | + | 0.7986 | 79.86% |
| Skin irritation | - | 0.8081 | 80.81% |
| Skin corrosion | - | 0.9587 | 95.87% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5949 | 59.49% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.7750 | 77.50% |
| skin sensitisation | - | 0.8308 | 83.08% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5141 | 51.41% |
| Acute Oral Toxicity (c) | III | 0.5965 | 59.65% |
| Estrogen receptor binding | + | 0.8802 | 88.02% |
| Androgen receptor binding | + | 0.7691 | 76.91% |
| Thyroid receptor binding | + | 0.6296 | 62.96% |
| Glucocorticoid receptor binding | + | 0.7356 | 73.56% |
| Aromatase binding | + | 0.8721 | 87.21% |
| PPAR gamma | + | 0.6731 | 67.31% |
| Honey bee toxicity | - | 0.9023 | 90.23% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.7332 | 73.32% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.49% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.35% | 94.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.72% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.32% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.91% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.74% | 98.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.69% | 94.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.55% | 90.17% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.03% | 94.23% |
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 | 123574 |
| LOTUS | LTS0108708 |
| wikiData | Q105235597 |