1-Bromo-1,2-dichlorooct-1-en-3-one
| Internal ID | f7c823e2-a6c9-4638-8b47-392df6596afd |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Alpha-branched alpha,beta-unsaturated ketones |
| IUPAC Name | 1-bromo-1,2-dichlorooct-1-en-3-one |
| SMILES (Canonical) | CCCCCC(=O)C(=C(Cl)Br)Cl |
| SMILES (Isomeric) | CCCCCC(=O)C(=C(Cl)Br)Cl |
| InChI | InChI=1S/C8H11BrCl2O/c1-2-3-4-5-6(12)7(10)8(9)11/h2-5H2,1H3 |
| InChI Key | NTDRVLWDAXCJNU-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C8H11BrCl2O |
| Molecular Weight | 273.98 g/mol |
| Exact Mass | 271.93703 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.18 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.9005 | 90.05% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.3991 | 39.91% |
| OATP2B1 inhibitior | - | 0.8497 | 84.97% |
| OATP1B1 inhibitior | + | 0.8922 | 89.22% |
| OATP1B3 inhibitior | + | 0.9339 | 93.39% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8735 | 87.35% |
| P-glycoprotein inhibitior | - | 0.9725 | 97.25% |
| P-glycoprotein substrate | - | 0.9056 | 90.56% |
| CYP3A4 substrate | - | 0.5937 | 59.37% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8253 | 82.53% |
| CYP3A4 inhibition | - | 0.8909 | 89.09% |
| CYP2C9 inhibition | - | 0.8183 | 81.83% |
| CYP2C19 inhibition | - | 0.7516 | 75.16% |
| CYP2D6 inhibition | - | 0.8932 | 89.32% |
| CYP1A2 inhibition | + | 0.6953 | 69.53% |
| CYP2C8 inhibition | - | 0.8935 | 89.35% |
| CYP inhibitory promiscuity | - | 0.5711 | 57.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5243 | 52.43% |
| Carcinogenicity (trinary) | Non-required | 0.5919 | 59.19% |
| Eye corrosion | + | 0.7393 | 73.93% |
| Eye irritation | + | 0.9045 | 90.45% |
| Skin irritation | + | 0.6395 | 63.95% |
| Skin corrosion | + | 0.7585 | 75.85% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5944 | 59.44% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | + | 0.8069 | 80.69% |
| Respiratory toxicity | - | 0.9556 | 95.56% |
| Reproductive toxicity | - | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.5995 | 59.95% |
| Acute Oral Toxicity (c) | III | 0.5760 | 57.60% |
| Estrogen receptor binding | - | 0.6038 | 60.38% |
| Androgen receptor binding | - | 0.8294 | 82.94% |
| Thyroid receptor binding | - | 0.6495 | 64.95% |
| Glucocorticoid receptor binding | + | 0.7426 | 74.26% |
| Aromatase binding | - | 0.6773 | 67.73% |
| PPAR gamma | - | 0.5966 | 59.66% |
| Honey bee toxicity | - | 0.9789 | 97.89% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6245 | 62.45% |
| Fish aquatic toxicity | + | 0.9531 | 95.31% |
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 |
|---|---|---|---|---|
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 96.99% | 85.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.31% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.76% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.82% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.71% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.48% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.70% | 92.86% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.31% | 92.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.85% | 89.63% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.80% | 92.29% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.73% | 95.17% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.96% | 91.81% |
Below are displayed all the plants proven (via scientific papers) to contain this
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| PubChem | 73721078 |
| LOTUS | LTS0256514 |
| wikiData | Q105185398 |