4-Bromo-5-(bromomethylidene)-3-(4-methyloxolan-2-yl)furan-2-one
| Internal ID | 624ad5f4-34c4-4df6-8a6f-4312c3cf58df |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 4-bromo-5-(bromomethylidene)-3-(4-methyloxolan-2-yl)furan-2-one |
| SMILES (Canonical) | CC1CC(OC1)C2=C(C(=CBr)OC2=O)Br |
| SMILES (Isomeric) | CC1CC(OC1)C2=C(C(=CBr)OC2=O)Br |
| InChI | InChI=1S/C10H10Br2O3/c1-5-2-6(14-4-5)8-9(12)7(3-11)15-10(8)13/h3,5-6H,2,4H2,1H3 |
| InChI Key | OTZLUTAJIIBZAV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H10Br2O3 |
| Molecular Weight | 337.99 g/mol |
| Exact Mass | 337.89762 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.85 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.8345 | 83.45% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6597 | 65.97% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.9239 | 92.39% |
| OATP1B3 inhibitior | + | 0.9556 | 95.56% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8729 | 87.29% |
| P-glycoprotein inhibitior | - | 0.9483 | 94.83% |
| P-glycoprotein substrate | - | 0.9097 | 90.97% |
| CYP3A4 substrate | - | 0.5176 | 51.76% |
| CYP2C9 substrate | + | 0.8016 | 80.16% |
| CYP2D6 substrate | - | 0.8619 | 86.19% |
| CYP3A4 inhibition | - | 0.9652 | 96.52% |
| CYP2C9 inhibition | - | 0.6592 | 65.92% |
| CYP2C19 inhibition | - | 0.7072 | 70.72% |
| CYP2D6 inhibition | - | 0.9042 | 90.42% |
| CYP1A2 inhibition | - | 0.6722 | 67.22% |
| CYP2C8 inhibition | - | 0.8841 | 88.41% |
| CYP inhibitory promiscuity | - | 0.6034 | 60.34% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8094 | 80.94% |
| Carcinogenicity (trinary) | Danger | 0.4535 | 45.35% |
| Eye corrosion | - | 0.8761 | 87.61% |
| Eye irritation | + | 0.8082 | 80.82% |
| Skin irritation | - | 0.7030 | 70.30% |
| Skin corrosion | - | 0.8868 | 88.68% |
| Ames mutagenesis | + | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6675 | 66.75% |
| Micronuclear | - | 0.5993 | 59.93% |
| Hepatotoxicity | + | 0.6303 | 63.03% |
| skin sensitisation | - | 0.7720 | 77.20% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5306 | 53.06% |
| Estrogen receptor binding | + | 0.6841 | 68.41% |
| Androgen receptor binding | + | 0.5371 | 53.71% |
| Thyroid receptor binding | + | 0.5592 | 55.92% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.6673 | 66.73% |
| PPAR gamma | + | 0.5848 | 58.48% |
| Honey bee toxicity | - | 0.7309 | 73.09% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9747 | 97.47% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.71% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.50% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.97% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.83% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.13% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.80% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.29% | 99.23% |
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 | 162806749 |
| LOTUS | LTS0092990 |
| wikiData | Q105199958 |