4,6,4',6'-Tetrabromo-3,3'-dihydroxy-5,5'-dimethyldiphenyl ether
| Internal ID | 79bc19b4-63ca-4ead-baeb-71d3c26ee04c |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers > Bromodiphenyl ethers |
| IUPAC Name | 2,4-dibromo-5-(2,4-dibromo-5-hydroxy-3-methylphenoxy)-3-methylphenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H10Br4O3/c1-5-11(15)7(19)3-9(13(5)17)21-10-4-8(20)12(16)6(2)14(10)18/h3-4,19-20H,1-2H3 |
| InChI Key | IZCKAIWTJWFNEI-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H10Br4O3 |
| Molecular Weight | 545.80 g/mol |
| Exact Mass | 545.73225 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 6.56 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 2,4-dibromo-5-(2,4-dibromo-5-hydroxy-3-methylphenoxy)-3-methylphenol |
| RefChem:96586 |
| CHEBI:205869 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | + | 0.4942 | 49.42% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8777 | 87.77% |
| OATP2B1 inhibitior | + | 0.5744 | 57.44% |
| OATP1B1 inhibitior | + | 0.9460 | 94.60% |
| OATP1B3 inhibitior | + | 0.9487 | 94.87% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6578 | 65.78% |
| P-glycoprotein inhibitior | - | 0.8781 | 87.81% |
| P-glycoprotein substrate | - | 0.9562 | 95.62% |
| CYP3A4 substrate | - | 0.6648 | 66.48% |
| CYP2C9 substrate | - | 0.7613 | 76.13% |
| CYP2D6 substrate | - | 0.7057 | 70.57% |
| CYP3A4 inhibition | - | 0.7969 | 79.69% |
| CYP2C9 inhibition | + | 0.8745 | 87.45% |
| CYP2C19 inhibition | + | 0.9242 | 92.42% |
| CYP2D6 inhibition | - | 0.8907 | 89.07% |
| CYP1A2 inhibition | + | 0.9274 | 92.74% |
| CYP2C8 inhibition | - | 0.8450 | 84.50% |
| CYP inhibitory promiscuity | + | 0.8682 | 86.82% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6056 | 60.56% |
| Carcinogenicity (trinary) | Non-required | 0.5069 | 50.69% |
| Eye corrosion | - | 0.9217 | 92.17% |
| Eye irritation | + | 0.9491 | 94.91% |
| Skin irritation | - | 0.7120 | 71.20% |
| Skin corrosion | - | 0.9388 | 93.88% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4508 | 45.08% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.6552 | 65.52% |
| skin sensitisation | - | 0.5811 | 58.11% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6057 | 60.57% |
| Acute Oral Toxicity (c) | III | 0.5629 | 56.29% |
| Estrogen receptor binding | + | 0.7406 | 74.06% |
| Androgen receptor binding | + | 0.5896 | 58.96% |
| Thyroid receptor binding | + | 0.6330 | 63.30% |
| Glucocorticoid receptor binding | + | 0.7479 | 74.79% |
| Aromatase binding | + | 0.7410 | 74.10% |
| PPAR gamma | + | 0.7156 | 71.56% |
| Honey bee toxicity | - | 0.9384 | 93.84% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9944 | 99.44% |
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 | 89.36% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.04% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.53% | 90.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.87% | 93.65% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.68% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.63% | 99.15% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.58% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.87% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.35% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.23% | 94.73% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.04% | 83.57% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.05% | 89.63% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139588027 |
| LOTUS | LTS0004832 |
| wikiData | Q104169271 |