2-(1,2-Dibromoethyl)-4,4-dimethylcyclohexa-2,5-dien-1-one
| Internal ID | 88ba4e0f-a3f2-4eed-9422-aaa0bc9fa52b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones |
| IUPAC Name | 2-(1,2-dibromoethyl)-4,4-dimethylcyclohexa-2,5-dien-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H12Br2O/c1-10(2)4-3-9(13)7(5-10)8(12)6-11/h3-5,8H,6H2,1-2H3 |
| InChI Key | VAKDFVRXKGGLSC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H12Br2O |
| Molecular Weight | 308.01 g/mol |
| Exact Mass | 307.92344 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.24 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | + | 0.8619 | 86.19% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7292 | 72.92% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.9260 | 92.60% |
| OATP1B3 inhibitior | + | 0.9492 | 94.92% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8966 | 89.66% |
| P-glycoprotein inhibitior | - | 0.9623 | 96.23% |
| P-glycoprotein substrate | - | 0.9023 | 90.23% |
| CYP3A4 substrate | - | 0.5507 | 55.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8678 | 86.78% |
| CYP3A4 inhibition | - | 0.8375 | 83.75% |
| CYP2C9 inhibition | - | 0.7013 | 70.13% |
| CYP2C19 inhibition | - | 0.5994 | 59.94% |
| CYP2D6 inhibition | - | 0.8899 | 88.99% |
| CYP1A2 inhibition | - | 0.7032 | 70.32% |
| CYP2C8 inhibition | - | 0.9661 | 96.61% |
| CYP inhibitory promiscuity | - | 0.5940 | 59.40% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5529 | 55.29% |
| Carcinogenicity (trinary) | Non-required | 0.5409 | 54.09% |
| Eye corrosion | + | 0.6491 | 64.91% |
| Eye irritation | + | 0.7996 | 79.96% |
| Skin irritation | + | 0.5766 | 57.66% |
| Skin corrosion | + | 0.5624 | 56.24% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5866 | 58.66% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.7053 | 70.53% |
| skin sensitisation | + | 0.8913 | 89.13% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5592 | 55.92% |
| Acute Oral Toxicity (c) | III | 0.5453 | 54.53% |
| Estrogen receptor binding | - | 0.8611 | 86.11% |
| Androgen receptor binding | - | 0.8634 | 86.34% |
| Thyroid receptor binding | - | 0.8100 | 81.00% |
| Glucocorticoid receptor binding | - | 0.8977 | 89.77% |
| Aromatase binding | - | 0.8529 | 85.29% |
| PPAR gamma | - | 0.7768 | 77.68% |
| Honey bee toxicity | - | 0.9068 | 90.68% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9502 | 95.02% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.82% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.25% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.80% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.88% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.74% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.07% | 89.63% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.43% | 85.30% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21776857 |
| LOTUS | LTS0054066 |
| wikiData | Q105282794 |