1,1,2,4-Tetrabromooct-1-en-3-one
| Internal ID | fbc205f5-1704-4619-9bd0-4b0713868923 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Alpha-branched alpha,beta-unsaturated ketones |
| IUPAC Name | 1,1,2,4-tetrabromooct-1-en-3-one |
| SMILES (Canonical) | CCCCC(C(=O)C(=C(Br)Br)Br)Br |
| SMILES (Isomeric) | CCCCC(C(=O)C(=C(Br)Br)Br)Br |
| InChI | InChI=1S/C8H10Br4O/c1-2-3-4-5(9)7(13)6(10)8(11)12/h5H,2-4H2,1H3 |
| InChI Key | LTFKWKIEPWUEFB-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C8H10Br4O |
| Molecular Weight | 441.78 g/mol |
| Exact Mass | 441.74242 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.86 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| 64822-80-6 |
| 1,1,2,4-Tetrabromo-oct-1-en-3-one |
| 1-Octen-3-one, 1,1,2,4-tetrabromo- |
| DTXSID90983419 |
| 1,1,2,4-tetrabromo-1-octen-3-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.6805 | 68.05% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.3418 | 34.18% |
| OATP2B1 inhibitior | - | 0.8493 | 84.93% |
| OATP1B1 inhibitior | + | 0.9029 | 90.29% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8012 | 80.12% |
| P-glycoprotein inhibitior | - | 0.9707 | 97.07% |
| P-glycoprotein substrate | - | 0.8831 | 88.31% |
| CYP3A4 substrate | - | 0.6170 | 61.70% |
| CYP2C9 substrate | - | 0.7936 | 79.36% |
| CYP2D6 substrate | - | 0.8258 | 82.58% |
| CYP3A4 inhibition | - | 0.9335 | 93.35% |
| CYP2C9 inhibition | - | 0.8330 | 83.30% |
| CYP2C19 inhibition | - | 0.7558 | 75.58% |
| CYP2D6 inhibition | - | 0.9116 | 91.16% |
| CYP1A2 inhibition | + | 0.6441 | 64.41% |
| CYP2C8 inhibition | - | 0.9669 | 96.69% |
| CYP inhibitory promiscuity | - | 0.6037 | 60.37% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5043 | 50.43% |
| Carcinogenicity (trinary) | Non-required | 0.5434 | 54.34% |
| Eye corrosion | + | 0.8929 | 89.29% |
| Eye irritation | + | 0.8695 | 86.95% |
| Skin irritation | + | 0.6669 | 66.69% |
| Skin corrosion | + | 0.5450 | 54.50% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6797 | 67.97% |
| Micronuclear | - | 0.9326 | 93.26% |
| Hepatotoxicity | + | 0.6301 | 63.01% |
| skin sensitisation | + | 0.8225 | 82.25% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.6376 | 63.76% |
| Acute Oral Toxicity (c) | III | 0.7978 | 79.78% |
| Estrogen receptor binding | - | 0.6107 | 61.07% |
| Androgen receptor binding | - | 0.6603 | 66.03% |
| Thyroid receptor binding | - | 0.6597 | 65.97% |
| Glucocorticoid receptor binding | - | 0.5426 | 54.26% |
| Aromatase binding | - | 0.9011 | 90.11% |
| PPAR gamma | - | 0.6780 | 67.80% |
| Honey bee toxicity | - | 0.9891 | 98.91% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5349 | 53.49% |
| Fish aquatic toxicity | + | 0.9227 | 92.27% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.88% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.79% | 96.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.51% | 85.94% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.48% | 96.61% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.24% | 97.29% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.75% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.27% | 93.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.35% | 93.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.76% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.22% | 90.17% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.45% | 91.81% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.06% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.50% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.75% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.24% | 96.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.59% | 92.86% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.27% | 91.24% |
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 | 182451 |
| LOTUS | LTS0013139 |
| wikiData | Q75062893 |