5-[[2,6-Dibromo-4-(2-oxo-1,3-oxazolidin-5-yl)phenoxy]methyl]-1,3-oxazolidin-2-one
| Internal ID | b918fcd2-a86c-42a6-8b38-ba9b142b085a |
| Taxonomy | Benzenoids > Phenol ethers |
| IUPAC Name | 5-[[2,6-dibromo-4-(2-oxo-1,3-oxazolidin-5-yl)phenoxy]methyl]-1,3-oxazolidin-2-one |
| SMILES (Canonical) | C1C(OC(=O)N1)COC2=C(C=C(C=C2Br)C3CNC(=O)O3)Br |
| SMILES (Isomeric) | C1C(OC(=O)N1)COC2=C(C=C(C=C2Br)C3CNC(=O)O3)Br |
| InChI | InChI=1S/C13H12Br2N2O5/c14-8-1-6(10-4-17-13(19)22-10)2-9(15)11(8)20-5-7-3-16-12(18)21-7/h1-2,7,10H,3-5H2,(H,16,18)(H,17,19) |
| InChI Key | ZAXCQPPMIUFZFV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H12Br2N2O5 |
| Molecular Weight | 436.05 g/mol |
| Exact Mass | 435.90925 g/mol |
| Topological Polar Surface Area (TPSA) | 85.90 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.48 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 5-[[2,6-Dibromo-4-(2-oxo-1,3-oxazolidin-5-yl)phenoxy]methyl]-1,3-oxazolidin-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/5-26-dibromo-4-2-oxo-13-oxazolidin-5-ylphenoxymethyl-13-oxazolidin-2-one.jpg "2D Structure of 5-[[2,6-Dibromo-4-(2-oxo-1,3-oxazolidin-5-yl)phenoxy]methyl]-1,3-oxazolidin-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9645 | 96.45% |
| Caco-2 | - | 0.5585 | 55.85% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6520 | 65.20% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.9180 | 91.80% |
| OATP1B3 inhibitior | + | 0.9402 | 94.02% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7091 | 70.91% |
| P-glycoprotein inhibitior | - | 0.7882 | 78.82% |
| P-glycoprotein substrate | - | 0.8901 | 89.01% |
| CYP3A4 substrate | + | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.7912 | 79.12% |
| CYP2D6 substrate | - | 0.6902 | 69.02% |
| CYP3A4 inhibition | - | 0.6967 | 69.67% |
| CYP2C9 inhibition | - | 0.5358 | 53.58% |
| CYP2C19 inhibition | + | 0.5903 | 59.03% |
| CYP2D6 inhibition | - | 0.8094 | 80.94% |
| CYP1A2 inhibition | + | 0.7200 | 72.00% |
| CYP2C8 inhibition | - | 0.8561 | 85.61% |
| CYP inhibitory promiscuity | + | 0.8244 | 82.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7552 | 75.52% |
| Carcinogenicity (trinary) | Non-required | 0.5217 | 52.17% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.8780 | 87.80% |
| Skin irritation | - | 0.7884 | 78.84% |
| Skin corrosion | - | 0.9310 | 93.10% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4653 | 46.53% |
| Micronuclear | + | 0.8159 | 81.59% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8478 | 84.78% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7956 | 79.56% |
| Acute Oral Toxicity (c) | III | 0.6810 | 68.10% |
| Estrogen receptor binding | - | 0.5458 | 54.58% |
| Androgen receptor binding | - | 0.6430 | 64.30% |
| Thyroid receptor binding | + | 0.7558 | 75.58% |
| Glucocorticoid receptor binding | - | 0.6100 | 61.00% |
| Aromatase binding | - | 0.6828 | 68.28% |
| PPAR gamma | - | 0.5946 | 59.46% |
| Honey bee toxicity | - | 0.8168 | 81.68% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8561 | 85.61% |
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 | 97.58% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.72% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.64% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.23% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.06% | 94.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.96% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.10% | 94.73% |
| CHEMBL228 | P31645 | Serotonin transporter | 86.80% | 95.51% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.56% | 92.88% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.31% | 97.25% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 84.71% | 97.78% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.45% | 94.80% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 83.74% | 80.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.37% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.04% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.23% | 89.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.49% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14159161 |
| LOTUS | LTS0174431 |
| wikiData | Q105370292 |