6,7-dibromo-4-hydroxy-1H-quinolin-2-one
| Internal ID | cdd093ac-307d-4e6b-89e4-38dee30d0b7a |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroxyquinolones |
| IUPAC Name | 6,7-dibromo-4-hydroxy-1H-quinolin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H5Br2NO2/c10-5-1-4-7(2-6(5)11)12-9(14)3-8(4)13/h1-3H,(H2,12,13,14) |
| InChI Key | DWKKKSBOIGANNF-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H5Br2NO2 |
| Molecular Weight | 318.95 g/mol |
| Exact Mass | 318.86665 g/mol |
| Topological Polar Surface Area (TPSA) | 49.30 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.76 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | + | 0.7484 | 74.84% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5370 | 53.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9314 | 93.14% |
| OATP1B3 inhibitior | + | 0.9331 | 93.31% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7469 | 74.69% |
| P-glycoprotein inhibitior | - | 0.9771 | 97.71% |
| P-glycoprotein substrate | - | 0.9742 | 97.42% |
| CYP3A4 substrate | - | 0.6611 | 66.11% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.8709 | 87.09% |
| CYP3A4 inhibition | - | 0.6791 | 67.91% |
| CYP2C9 inhibition | - | 0.8559 | 85.59% |
| CYP2C19 inhibition | - | 0.8061 | 80.61% |
| CYP2D6 inhibition | - | 0.7150 | 71.50% |
| CYP1A2 inhibition | + | 0.9694 | 96.94% |
| CYP2C8 inhibition | - | 0.9366 | 93.66% |
| CYP inhibitory promiscuity | - | 0.5698 | 56.98% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8568 | 85.68% |
| Carcinogenicity (trinary) | Non-required | 0.5852 | 58.52% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | + | 0.9944 | 99.44% |
| Skin irritation | - | 0.7977 | 79.77% |
| Skin corrosion | - | 0.9703 | 97.03% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7900 | 79.00% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6678 | 66.78% |
| skin sensitisation | - | 0.7431 | 74.31% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7062 | 70.62% |
| Acute Oral Toxicity (c) | III | 0.4126 | 41.26% |
| Estrogen receptor binding | - | 0.5951 | 59.51% |
| Androgen receptor binding | + | 0.5640 | 56.40% |
| Thyroid receptor binding | + | 0.5582 | 55.82% |
| Glucocorticoid receptor binding | + | 0.7334 | 73.34% |
| Aromatase binding | - | 0.5568 | 55.68% |
| PPAR gamma | + | 0.5936 | 59.36% |
| Honey bee toxicity | - | 0.9597 | 95.97% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.4318 | 43.18% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.98% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.89% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.29% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.24% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.24% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.11% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.08% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.45% | 92.94% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.10% | 98.75% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.57% | 93.40% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.94% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.77% | 89.00% |
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 | 54697227 |
| LOTUS | LTS0153761 |
| wikiData | Q105104572 |