4-Bromo-5-(bromomethylidene)-3-(4-methyl-5-oxooxolan-2-yl)furan-2-one
| Internal ID | 8c1b03e0-1ba5-48fc-bb36-758830e12112 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | 4-bromo-5-(bromomethylidene)-3-(4-methyl-5-oxooxolan-2-yl)furan-2-one |
| SMILES (Canonical) | CC1CC(OC1=O)C2=C(C(=CBr)OC2=O)Br |
| SMILES (Isomeric) | CC1CC(OC1=O)C2=C(C(=CBr)OC2=O)Br |
| InChI | InChI=1S/C10H8Br2O4/c1-4-2-5(15-9(4)13)7-8(12)6(3-11)16-10(7)14/h3-5H,2H2,1H3 |
| InChI Key | OYXANNZLUOERTM-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 | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9908 | 99.08% |
| Caco-2 | + | 0.6911 | 69.11% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5495 | 54.95% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.9261 | 92.61% |
| OATP1B3 inhibitior | + | 0.9519 | 95.19% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8975 | 89.75% |
| P-glycoprotein inhibitior | - | 0.9506 | 95.06% |
| P-glycoprotein substrate | - | 0.8986 | 89.86% |
| CYP3A4 substrate | - | 0.5196 | 51.96% |
| CYP2C9 substrate | + | 0.6114 | 61.14% |
| CYP2D6 substrate | - | 0.8785 | 87.85% |
| CYP3A4 inhibition | - | 0.9250 | 92.50% |
| CYP2C9 inhibition | - | 0.5955 | 59.55% |
| CYP2C19 inhibition | - | 0.6464 | 64.64% |
| CYP2D6 inhibition | - | 0.9193 | 91.93% |
| CYP1A2 inhibition | - | 0.7856 | 78.56% |
| CYP2C8 inhibition | - | 0.9030 | 90.30% |
| CYP inhibitory promiscuity | - | 0.7425 | 74.25% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7856 | 78.56% |
| Carcinogenicity (trinary) | Danger | 0.6241 | 62.41% |
| Eye corrosion | - | 0.8740 | 87.40% |
| Eye irritation | + | 0.8398 | 83.98% |
| Skin irritation | - | 0.6636 | 66.36% |
| Skin corrosion | - | 0.8192 | 81.92% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6796 | 67.96% |
| Micronuclear | - | 0.5067 | 50.67% |
| Hepatotoxicity | + | 0.6803 | 68.03% |
| skin sensitisation | - | 0.7652 | 76.52% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6457 | 64.57% |
| Acute Oral Toxicity (c) | III | 0.7088 | 70.88% |
| Estrogen receptor binding | + | 0.6663 | 66.63% |
| Androgen receptor binding | + | 0.6783 | 67.83% |
| Thyroid receptor binding | - | 0.5449 | 54.49% |
| Glucocorticoid receptor binding | - | 0.6100 | 61.00% |
| Aromatase binding | - | 0.6815 | 68.15% |
| PPAR gamma | - | 0.5383 | 53.83% |
| Honey bee toxicity | - | 0.8014 | 80.14% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9709 | 97.09% |
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 | 93.49% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.34% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.29% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.99% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.71% | 93.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.68% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.29% | 97.09% |
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 | 163192300 |
| LOTUS | LTS0008210 |
| wikiData | Q105203592 |