1-Bromo-1,2,4-trichlorooct-1-en-3-one
| Internal ID | 899d1f7d-44d5-43fc-baf5-c5b9274eca2c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Alpha-branched alpha,beta-unsaturated ketones |
| IUPAC Name | 1-bromo-1,2,4-trichlorooct-1-en-3-one |
| SMILES (Canonical) | CCCCC(C(=O)C(=C(Cl)Br)Cl)Cl |
| SMILES (Isomeric) | CCCCC(C(=O)C(=C(Cl)Br)Cl)Cl |
| InChI | InChI=1S/C8H10BrCl3O/c1-2-3-4-5(10)7(13)6(11)8(9)12/h5H,2-4H2,1H3 |
| InChI Key | PPVKEUQLUHYWNS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H10BrCl3O |
| Molecular Weight | 308.40 g/mol |
| Exact Mass | 305.89806 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.39 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| 64785-86-0 |
| DTXSID20794237 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.6600 | 66.00% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.3764 | 37.64% |
| OATP2B1 inhibitior | - | 0.8496 | 84.96% |
| OATP1B1 inhibitior | + | 0.9015 | 90.15% |
| OATP1B3 inhibitior | + | 0.9404 | 94.04% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8779 | 87.79% |
| P-glycoprotein inhibitior | - | 0.9694 | 96.94% |
| P-glycoprotein substrate | - | 0.8331 | 83.31% |
| CYP3A4 substrate | - | 0.5421 | 54.21% |
| CYP2C9 substrate | - | 0.6019 | 60.19% |
| CYP2D6 substrate | - | 0.8359 | 83.59% |
| CYP3A4 inhibition | - | 0.9224 | 92.24% |
| CYP2C9 inhibition | - | 0.8093 | 80.93% |
| CYP2C19 inhibition | - | 0.6806 | 68.06% |
| CYP2D6 inhibition | - | 0.8940 | 89.40% |
| CYP1A2 inhibition | + | 0.6185 | 61.85% |
| CYP2C8 inhibition | - | 0.9336 | 93.36% |
| CYP inhibitory promiscuity | - | 0.5734 | 57.34% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5257 | 52.57% |
| Carcinogenicity (trinary) | Non-required | 0.5774 | 57.74% |
| Eye corrosion | + | 0.8745 | 87.45% |
| Eye irritation | + | 0.7350 | 73.50% |
| Skin irritation | + | 0.6539 | 65.39% |
| Skin corrosion | + | 0.7994 | 79.94% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5927 | 59.27% |
| Micronuclear | - | 0.9626 | 96.26% |
| Hepatotoxicity | + | 0.7056 | 70.56% |
| skin sensitisation | + | 0.7877 | 78.77% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.6278 | 62.78% |
| Acute Oral Toxicity (c) | III | 0.7810 | 78.10% |
| Estrogen receptor binding | + | 0.7746 | 77.46% |
| Androgen receptor binding | - | 0.7220 | 72.20% |
| Thyroid receptor binding | + | 0.5918 | 59.18% |
| Glucocorticoid receptor binding | + | 0.7244 | 72.44% |
| Aromatase binding | - | 0.6398 | 63.98% |
| PPAR gamma | - | 0.5136 | 51.36% |
| Honey bee toxicity | - | 0.9151 | 91.51% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9275 | 92.75% |
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 | 95.68% | 85.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.48% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.37% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.96% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.44% | 90.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.43% | 92.86% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.39% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.10% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.12% | 93.56% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 85.75% | 92.29% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.50% | 97.21% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.75% | 93.31% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.40% | 94.73% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.11% | 97.29% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.20% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.86% | 91.81% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71371298 |
| LOTUS | LTS0017089 |
| wikiData | Q82763866 |