2-(2-Bromo-1-chloroethyl)-4,4-dimethylcyclohexa-2,5-dien-1-one
| Internal ID | e75ba3fe-1981-43c4-b73f-aa13e3a22a49 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones |
| IUPAC Name | 2-(2-bromo-1-chloroethyl)-4,4-dimethylcyclohexa-2,5-dien-1-one |
| SMILES (Canonical) | CC1(C=CC(=O)C(=C1)C(CBr)Cl)C |
| SMILES (Isomeric) | CC1(C=CC(=O)C(=C1)C(CBr)Cl)C |
| InChI | InChI=1S/C10H12BrClO/c1-10(2)4-3-9(13)7(5-10)8(12)6-11/h3-5,8H,6H2,1-2H3 |
| InChI Key | YORMSIUMFQQOLI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H12BrClO |
| Molecular Weight | 263.56 g/mol |
| Exact Mass | 261.97601 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.08 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.8890 | 88.90% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7461 | 74.61% |
| OATP2B1 inhibitior | - | 0.8614 | 86.14% |
| OATP1B1 inhibitior | + | 0.9315 | 93.15% |
| OATP1B3 inhibitior | + | 0.9472 | 94.72% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8487 | 84.87% |
| P-glycoprotein inhibitior | - | 0.9542 | 95.42% |
| P-glycoprotein substrate | - | 0.9059 | 90.59% |
| CYP3A4 substrate | - | 0.5280 | 52.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8671 | 86.71% |
| CYP3A4 inhibition | - | 0.8093 | 80.93% |
| CYP2C9 inhibition | - | 0.7300 | 73.00% |
| CYP2C19 inhibition | - | 0.5147 | 51.47% |
| CYP2D6 inhibition | - | 0.8760 | 87.60% |
| CYP1A2 inhibition | - | 0.7394 | 73.94% |
| CYP2C8 inhibition | - | 0.9701 | 97.01% |
| CYP inhibitory promiscuity | - | 0.5797 | 57.97% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5429 | 54.29% |
| Carcinogenicity (trinary) | Non-required | 0.5705 | 57.05% |
| Eye corrosion | + | 0.5874 | 58.74% |
| Eye irritation | + | 0.6879 | 68.79% |
| Skin irritation | + | 0.6128 | 61.28% |
| Skin corrosion | + | 0.7408 | 74.08% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5139 | 51.39% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.8053 | 80.53% |
| skin sensitisation | + | 0.8737 | 87.37% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.7081 | 70.81% |
| Acute Oral Toxicity (c) | III | 0.5225 | 52.25% |
| Estrogen receptor binding | - | 0.8485 | 84.85% |
| Androgen receptor binding | - | 0.8289 | 82.89% |
| Thyroid receptor binding | - | 0.7605 | 76.05% |
| Glucocorticoid receptor binding | - | 0.8538 | 85.38% |
| Aromatase binding | - | 0.8508 | 85.08% |
| PPAR gamma | - | 0.6428 | 64.28% |
| Honey bee toxicity | - | 0.8746 | 87.46% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9543 | 95.43% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.49% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.90% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.58% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.27% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.17% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.61% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.27% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.75% | 90.00% |
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 | 21776855 |
| LOTUS | LTS0206880 |
| wikiData | Q105351481 |