3-Phenyl-piperazine-2,5-dione
| Internal ID | 43679dc7-fe42-4b83-9a21-e78d1ed2cd9d |
| Taxonomy | Organoheterocyclic compounds > Diazinanes > Piperazines > Phenylpiperazines |
| IUPAC Name | 3-phenylpiperazine-2,5-dione |
| SMILES (Canonical) | C1C(=O)NC(C(=O)N1)C2=CC=CC=C2 |
| SMILES (Isomeric) | C1C(=O)NC(C(=O)N1)C2=CC=CC=C2 |
| InChI | InChI=1S/C10H10N2O2/c13-8-6-11-10(14)9(12-8)7-4-2-1-3-5-7/h1-5,9H,6H2,(H,11,14)(H,12,13) |
| InChI Key | CVXXCIJNZNETDW-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H10N2O2 |
| Molecular Weight | 190.20 g/mol |
| Exact Mass | 190.074227566 g/mol |
| Topological Polar Surface Area (TPSA) | 58.20 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | -0.03 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| SCHEMBL4477872 |
| 3-phenyl-piperazine-2,5-dione |
| CVXXCIJNZNETDW-UHFFFAOYSA-N |
| AKOS014213639 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9731 | 97.31% |
| Caco-2 | + | 0.7910 | 79.10% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6314 | 63.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9617 | 96.17% |
| OATP1B3 inhibitior | + | 0.9524 | 95.24% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8399 | 83.99% |
| BSEP inhibitior | - | 0.9387 | 93.87% |
| P-glycoprotein inhibitior | - | 0.9891 | 98.91% |
| P-glycoprotein substrate | - | 0.8939 | 89.39% |
| CYP3A4 substrate | - | 0.6862 | 68.62% |
| CYP2C9 substrate | - | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.8397 | 83.97% |
| CYP3A4 inhibition | - | 0.9552 | 95.52% |
| CYP2C9 inhibition | - | 0.9240 | 92.40% |
| CYP2C19 inhibition | - | 0.8442 | 84.42% |
| CYP2D6 inhibition | - | 0.9733 | 97.33% |
| CYP1A2 inhibition | - | 0.7667 | 76.67% |
| CYP2C8 inhibition | - | 0.7823 | 78.23% |
| CYP inhibitory promiscuity | - | 0.9246 | 92.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8113 | 81.13% |
| Carcinogenicity (trinary) | Non-required | 0.7357 | 73.57% |
| Eye corrosion | - | 0.9824 | 98.24% |
| Eye irritation | - | 0.7911 | 79.11% |
| Skin irritation | - | 0.7779 | 77.79% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7849 | 78.49% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.7428 | 74.28% |
| skin sensitisation | - | 0.8969 | 89.69% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.4736 | 47.36% |
| Acute Oral Toxicity (c) | III | 0.5949 | 59.49% |
| Estrogen receptor binding | - | 0.8775 | 87.75% |
| Androgen receptor binding | - | 0.6538 | 65.38% |
| Thyroid receptor binding | - | 0.8116 | 81.16% |
| Glucocorticoid receptor binding | - | 0.8429 | 84.29% |
| Aromatase binding | - | 0.5588 | 55.88% |
| PPAR gamma | - | 0.5712 | 57.12% |
| Honey bee toxicity | - | 0.9172 | 91.72% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.9469 | 94.69% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.97% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.99% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.86% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.78% | 96.09% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 85.77% | 96.39% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.91% | 97.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.43% | 94.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.22% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14278861 |
| LOTUS | LTS0057673 |
| wikiData | Q104971084 |