Hexahydro-1,4-diazocine-2,5-dione
| Internal ID | f4eca20b-f3a4-42ab-905d-f1edac251cd6 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 1,4-diazocane-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H10N2O2/c9-5-2-1-3-7-6(10)4-8-5/h1-4H2,(H,7,10)(H,8,9) |
| InChI Key | REYFUBFBDNTSBI-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C6H10N2O2 |
| Molecular Weight | 142.16 g/mol |
| Exact Mass | 142.074227566 g/mol |
| Topological Polar Surface Area (TPSA) | 58.20 Ų |
| XlogP | -1.00 |
| Atomic LogP (AlogP) | -0.99 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| CHEMBL503369 |
| SCHEMBL16431244 |
| DTXSID601299373 |
| AKOS006355651 |
| 4345-52-2 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9606 | 96.06% |
| Caco-2 | + | 0.5700 | 57.00% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.5512 | 55.12% |
| OATP2B1 inhibitior | - | 0.8493 | 84.93% |
| OATP1B1 inhibitior | + | 0.9759 | 97.59% |
| OATP1B3 inhibitior | + | 0.9493 | 94.93% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9731 | 97.31% |
| P-glycoprotein inhibitior | - | 0.9873 | 98.73% |
| P-glycoprotein substrate | - | 0.9722 | 97.22% |
| CYP3A4 substrate | - | 0.7124 | 71.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8335 | 83.35% |
| CYP3A4 inhibition | - | 0.9837 | 98.37% |
| CYP2C9 inhibition | - | 0.9378 | 93.78% |
| CYP2C19 inhibition | - | 0.8675 | 86.75% |
| CYP2D6 inhibition | - | 0.9350 | 93.50% |
| CYP1A2 inhibition | - | 0.9147 | 91.47% |
| CYP2C8 inhibition | - | 0.9944 | 99.44% |
| CYP inhibitory promiscuity | - | 0.9886 | 98.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6722 | 67.22% |
| Eye corrosion | - | 0.9370 | 93.70% |
| Eye irritation | + | 0.9286 | 92.86% |
| Skin irritation | - | 0.7753 | 77.53% |
| Skin corrosion | - | 0.9276 | 92.76% |
| Ames mutagenesis | - | 0.7178 | 71.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6319 | 63.19% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.8303 | 83.03% |
| skin sensitisation | - | 0.9291 | 92.91% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.6586 | 65.86% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5990 | 59.90% |
| Acute Oral Toxicity (c) | III | 0.6529 | 65.29% |
| Estrogen receptor binding | - | 0.9778 | 97.78% |
| Androgen receptor binding | - | 0.8936 | 89.36% |
| Thyroid receptor binding | - | 0.8785 | 87.85% |
| Glucocorticoid receptor binding | - | 0.9223 | 92.23% |
| Aromatase binding | - | 0.8212 | 82.12% |
| PPAR gamma | - | 0.8102 | 81.02% |
| Honey bee toxicity | - | 0.9232 | 92.32% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | - | 0.9791 | 97.91% |
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 |
|---|---|---|---|---|
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.27% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.74% | 98.95% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 87.22% | 95.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.10% | 91.11% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.82% | 96.39% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.57% | 97.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.38% | 88.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.07% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 44584283 |
| LOTUS | LTS0216630 |
| wikiData | Q104196538 |