1,2,4-Tribromo-1-chlorooct-1-en-3-one
| Internal ID | 3ed91d61-cc9b-4957-b61b-cbd0b1e49c82 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Alpha-branched alpha,beta-unsaturated ketones |
| IUPAC Name | 1,2,4-tribromo-1-chlorooct-1-en-3-one |
| SMILES (Canonical) | CCCCC(C(=O)C(=C(Cl)Br)Br)Br |
| SMILES (Isomeric) | CCCCC(C(=O)C(=C(Cl)Br)Br)Br |
| InChI | InChI=1S/C8H10Br3ClO/c1-2-3-4-5(9)7(13)6(10)8(11)12/h5H,2-4H2,1H3 |
| InChI Key | NMYLZTSOXQKMNR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H10Br3ClO |
| Molecular Weight | 397.33 g/mol |
| Exact Mass | 395.79498 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.71 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.7263 | 72.63% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.3764 | 37.64% |
| OATP2B1 inhibitior | - | 0.8483 | 84.83% |
| OATP1B1 inhibitior | + | 0.8977 | 89.77% |
| OATP1B3 inhibitior | + | 0.9404 | 94.04% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8460 | 84.60% |
| P-glycoprotein inhibitior | - | 0.9757 | 97.57% |
| P-glycoprotein substrate | - | 0.8819 | 88.19% |
| CYP3A4 substrate | - | 0.5514 | 55.14% |
| CYP2C9 substrate | - | 0.7943 | 79.43% |
| CYP2D6 substrate | - | 0.8310 | 83.10% |
| 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 | - | 0.9531 | 95.31% |
| 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 | + | 0.7667 | 76.67% |
| Skin irritation | + | 0.6539 | 65.39% |
| Skin corrosion | + | 0.7994 | 79.94% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6686 | 66.86% |
| Micronuclear | - | 0.9626 | 96.26% |
| Hepatotoxicity | + | 0.7426 | 74.26% |
| skin sensitisation | + | 0.7877 | 78.77% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.7164 | 71.64% |
| Acute Oral Toxicity (c) | III | 0.7810 | 78.10% |
| Estrogen receptor binding | - | 0.5994 | 59.94% |
| Androgen receptor binding | - | 0.6642 | 66.42% |
| Thyroid receptor binding | - | 0.6426 | 64.26% |
| Glucocorticoid receptor binding | + | 0.7010 | 70.10% |
| Aromatase binding | - | 0.8290 | 82.90% |
| PPAR gamma | - | 0.6615 | 66.15% |
| Honey bee toxicity | - | 0.9678 | 96.78% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6297 | 62.97% |
| 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 | 95.31% | 85.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.24% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.77% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.17% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.21% | 96.61% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.37% | 92.86% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.20% | 97.25% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 86.95% | 92.29% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.91% | 93.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.48% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.31% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.74% | 97.29% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.10% | 97.21% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.39% | 91.81% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.19% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.18% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.73% | 90.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.63% | 89.34% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.37% | 98.03% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.36% | 94.73% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.19% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.82% | 94.45% |
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 | 73721080 |
| LOTUS | LTS0140184 |
| wikiData | Q105182015 |