4-Bromo-5-(bromomethylidene)-3-(3-ethyl-4-oxooxetan-2-yl)furan-2-one
| Internal ID | 1cf13760-9c4a-4c02-af09-d0143cbf0ae4 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 4-bromo-5-(bromomethylidene)-3-(3-ethyl-4-oxooxetan-2-yl)furan-2-one |
| SMILES (Canonical) | CCC1C(OC1=O)C2=C(C(=CBr)OC2=O)Br |
| SMILES (Isomeric) | CCC1C(OC1=O)C2=C(C(=CBr)OC2=O)Br |
| InChI | InChI=1S/C10H8Br2O4/c1-2-4-8(16-9(4)13)6-7(12)5(3-11)15-10(6)14/h3-4,8H,2H2,1H3 |
| InChI Key | WLOLFHPXUWXMQJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H8Br2O4 |
| Molecular Weight | 351.98 g/mol |
| Exact Mass | 351.87688 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.38 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | + | 0.5308 | 53.08% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5336 | 53.36% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.9119 | 91.19% |
| OATP1B3 inhibitior | + | 0.9469 | 94.69% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8645 | 86.45% |
| P-glycoprotein inhibitior | - | 0.9275 | 92.75% |
| P-glycoprotein substrate | - | 0.9392 | 93.92% |
| CYP3A4 substrate | - | 0.5819 | 58.19% |
| CYP2C9 substrate | + | 0.6114 | 61.14% |
| CYP2D6 substrate | - | 0.8785 | 87.85% |
| CYP3A4 inhibition | - | 0.8998 | 89.98% |
| CYP2C9 inhibition | + | 0.5319 | 53.19% |
| CYP2C19 inhibition | + | 0.5387 | 53.87% |
| CYP2D6 inhibition | - | 0.8856 | 88.56% |
| CYP1A2 inhibition | - | 0.6439 | 64.39% |
| CYP2C8 inhibition | - | 0.8798 | 87.98% |
| CYP inhibitory promiscuity | - | 0.5780 | 57.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7653 | 76.53% |
| Carcinogenicity (trinary) | Danger | 0.6927 | 69.27% |
| Eye corrosion | - | 0.9077 | 90.77% |
| Eye irritation | + | 0.7825 | 78.25% |
| Skin irritation | - | 0.6364 | 63.64% |
| Skin corrosion | - | 0.8218 | 82.18% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7348 | 73.48% |
| Micronuclear | + | 0.5833 | 58.33% |
| Hepatotoxicity | + | 0.7106 | 71.06% |
| skin sensitisation | - | 0.7319 | 73.19% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6204 | 62.04% |
| Acute Oral Toxicity (c) | III | 0.7527 | 75.27% |
| Estrogen receptor binding | + | 0.7422 | 74.22% |
| Androgen receptor binding | + | 0.5655 | 56.55% |
| Thyroid receptor binding | - | 0.5915 | 59.15% |
| Glucocorticoid receptor binding | - | 0.4810 | 48.10% |
| Aromatase binding | - | 0.6451 | 64.51% |
| PPAR gamma | - | 0.6519 | 65.19% |
| Honey bee toxicity | - | 0.8093 | 80.93% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9794 | 97.94% |
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 | 91.70% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.29% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.89% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.49% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.22% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.14% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 81.05% | 89.76% |
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 | 162801115 |
| LOTUS | LTS0075757 |
| wikiData | Q105308130 |