1,1-Dibromo-3-chloro-6-hydroxynon-3-en-2-one
| Internal ID | 9cf033bf-8015-4a81-8ff6-fd76112ddf16 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Alpha-branched alpha,beta-unsaturated ketones |
| IUPAC Name | 1,1-dibromo-3-chloro-6-hydroxynon-3-en-2-one |
| SMILES (Canonical) | CCCC(CC=C(C(=O)C(Br)Br)Cl)O |
| SMILES (Isomeric) | CCCC(CC=C(C(=O)C(Br)Br)Cl)O |
| InChI | InChI=1S/C9H13Br2ClO2/c1-2-3-6(13)4-5-7(12)8(14)9(10)11/h5-6,9,13H,2-4H2,1H3 |
| InChI Key | OMEJWTQRUZYRCZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H13Br2ClO2 |
| Molecular Weight | 348.46 g/mol |
| Exact Mass | 347.89503 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.35 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.5249 | 52.49% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6060 | 60.60% |
| OATP2B1 inhibitior | - | 0.8476 | 84.76% |
| OATP1B1 inhibitior | + | 0.8896 | 88.96% |
| OATP1B3 inhibitior | + | 0.9025 | 90.25% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9467 | 94.67% |
| P-glycoprotein inhibitior | - | 0.9755 | 97.55% |
| P-glycoprotein substrate | - | 0.8749 | 87.49% |
| CYP3A4 substrate | - | 0.5267 | 52.67% |
| CYP2C9 substrate | - | 0.5976 | 59.76% |
| CYP2D6 substrate | - | 0.8415 | 84.15% |
| CYP3A4 inhibition | - | 0.8017 | 80.17% |
| CYP2C9 inhibition | - | 0.7971 | 79.71% |
| CYP2C19 inhibition | - | 0.7524 | 75.24% |
| CYP2D6 inhibition | - | 0.8938 | 89.38% |
| CYP1A2 inhibition | + | 0.5158 | 51.58% |
| CYP2C8 inhibition | - | 0.9507 | 95.07% |
| CYP inhibitory promiscuity | - | 0.7878 | 78.78% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5424 | 54.24% |
| Carcinogenicity (trinary) | Non-required | 0.5279 | 52.79% |
| Eye corrosion | + | 0.5547 | 55.47% |
| Eye irritation | - | 0.8128 | 81.28% |
| Skin irritation | + | 0.5793 | 57.93% |
| Skin corrosion | + | 0.6716 | 67.16% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6773 | 67.73% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | + | 0.7867 | 78.67% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.7062 | 70.62% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5810 | 58.10% |
| Acute Oral Toxicity (c) | III | 0.5793 | 57.93% |
| Estrogen receptor binding | + | 0.5646 | 56.46% |
| Androgen receptor binding | - | 0.8750 | 87.50% |
| Thyroid receptor binding | - | 0.6988 | 69.88% |
| Glucocorticoid receptor binding | - | 0.4872 | 48.72% |
| Aromatase binding | - | 0.8484 | 84.84% |
| PPAR gamma | - | 0.7006 | 70.06% |
| Honey bee toxicity | - | 0.8744 | 87.44% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7052 | 70.52% |
| Fish aquatic toxicity | + | 0.8174 | 81.74% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.85% | 96.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.69% | 85.94% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.67% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.51% | 98.95% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.31% | 89.05% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.08% | 89.63% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.61% | 90.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.51% | 97.29% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.17% | 89.34% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.19% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.11% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.80% | 97.25% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.62% | 96.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.76% | 92.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.53% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.69% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.36% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73837981 |
| LOTUS | LTS0031863 |
| wikiData | Q105194302 |