1-Octen-3-one, 1,1,2-tribromo-
| Internal ID | 6c656f60-ba6d-4ce4-b697-06176c367d0f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Alpha-branched alpha,beta-unsaturated ketones |
| IUPAC Name | 1,1,2-tribromooct-1-en-3-one |
| SMILES (Canonical) | CCCCCC(=O)C(=C(Br)Br)Br |
| SMILES (Isomeric) | CCCCCC(=O)C(=C(Br)Br)Br |
| InChI | InChI=1S/C8H11Br3O/c1-2-3-4-5-6(12)7(9)8(10)11/h2-5H2,1H3 |
| InChI Key | CNMOSZIVTRYXIH-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C8H11Br3O |
| Molecular Weight | 362.88 g/mol |
| Exact Mass | 361.83395 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.49 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| 64785-96-2 |
| DTXSID80215094 |
| RefChem:76780 |
| Pentyl tribromo-vinyl ketone |
| DTXCID80137585 |
| 1,1,2-tribromooct-1-en-3-one |
| Pentyl tribromo - vinyl ketone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | + | 0.9125 | 91.25% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.3535 | 35.35% |
| OATP2B1 inhibitior | - | 0.8489 | 84.89% |
| OATP1B1 inhibitior | + | 0.9007 | 90.07% |
| OATP1B3 inhibitior | + | 0.9345 | 93.45% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8192 | 81.92% |
| P-glycoprotein inhibitior | - | 0.9757 | 97.57% |
| P-glycoprotein substrate | - | 0.9309 | 93.09% |
| CYP3A4 substrate | - | 0.6651 | 66.51% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8188 | 81.88% |
| CYP3A4 inhibition | - | 0.9138 | 91.38% |
| CYP2C9 inhibition | - | 0.8427 | 84.27% |
| CYP2C19 inhibition | - | 0.8153 | 81.53% |
| CYP2D6 inhibition | - | 0.9111 | 91.11% |
| CYP1A2 inhibition | + | 0.7259 | 72.59% |
| CYP2C8 inhibition | - | 0.9365 | 93.65% |
| CYP inhibitory promiscuity | - | 0.6074 | 60.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5543 | 55.43% |
| Carcinogenicity (trinary) | Non-required | 0.5643 | 56.43% |
| Eye corrosion | + | 0.7754 | 77.54% |
| Eye irritation | + | 0.9616 | 96.16% |
| Skin irritation | + | 0.6752 | 67.52% |
| Skin corrosion | - | 0.5596 | 55.96% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6872 | 68.72% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6115 | 61.15% |
| skin sensitisation | + | 0.8161 | 81.61% |
| Respiratory toxicity | - | 0.9333 | 93.33% |
| Reproductive toxicity | - | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.5808 | 58.08% |
| Acute Oral Toxicity (c) | III | 0.6656 | 66.56% |
| Estrogen receptor binding | - | 0.8221 | 82.21% |
| Androgen receptor binding | - | 0.8716 | 87.16% |
| Thyroid receptor binding | - | 0.8081 | 80.81% |
| Glucocorticoid receptor binding | - | 0.6529 | 65.29% |
| Aromatase binding | - | 0.8869 | 88.69% |
| PPAR gamma | - | 0.7198 | 71.98% |
| Honey bee toxicity | - | 0.9943 | 99.43% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6540 | 65.40% |
| Fish aquatic toxicity | + | 0.9500 | 95.00% |
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 | 96.25% | 85.94% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.25% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.97% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.39% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.09% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.45% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.23% | 92.08% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.67% | 96.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.65% | 91.24% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.42% | 97.29% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.17% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.22% | 94.73% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.76% | 92.86% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.12% | 91.81% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 182447 |
| LOTUS | LTS0272909 |
| wikiData | Q83091044 |