2,4-Dibromo-6-(2,3,4,5-tetrabromo-6-methoxyphenoxy)phenol
| Internal ID | 77197642-9bbe-4705-8f3c-4a4d8b65c222 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers > Bromodiphenyl ethers |
| IUPAC Name | 2,4-dibromo-6-(2,3,4,5-tetrabromo-6-methoxyphenoxy)phenol |
| SMILES (Canonical) | COC1=C(C(=C(C(=C1Br)Br)Br)Br)OC2=C(C(=CC(=C2)Br)Br)O |
| SMILES (Isomeric) | COC1=C(C(=C(C(=C1Br)Br)Br)Br)OC2=C(C(=CC(=C2)Br)Br)O |
| InChI | InChI=1S/C13H6Br6O3/c1-21-12-9(18)7(16)8(17)10(19)13(12)22-6-3-4(14)2-5(15)11(6)20/h2-3,20H,1H3 |
| InChI Key | TXONIAFKISXPIY-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H6Br6O3 |
| Molecular Weight | 689.60 g/mol |
| Exact Mass | 689.53557 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 7.77 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| SCHEMBL14385538 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | - | 0.7546 | 75.46% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8653 | 86.53% |
| OATP2B1 inhibitior | - | 0.8473 | 84.73% |
| OATP1B1 inhibitior | + | 0.9012 | 90.12% |
| OATP1B3 inhibitior | + | 0.9540 | 95.40% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6098 | 60.98% |
| P-glycoprotein inhibitior | - | 0.8942 | 89.42% |
| P-glycoprotein substrate | - | 0.9085 | 90.85% |
| CYP3A4 substrate | - | 0.5774 | 57.74% |
| CYP2C9 substrate | - | 0.7882 | 78.82% |
| CYP2D6 substrate | + | 0.3528 | 35.28% |
| CYP3A4 inhibition | - | 0.7592 | 75.92% |
| CYP2C9 inhibition | + | 0.7172 | 71.72% |
| CYP2C19 inhibition | + | 0.8509 | 85.09% |
| CYP2D6 inhibition | - | 0.8818 | 88.18% |
| CYP1A2 inhibition | + | 0.7946 | 79.46% |
| CYP2C8 inhibition | - | 0.5919 | 59.19% |
| CYP inhibitory promiscuity | + | 0.7062 | 70.62% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6413 | 64.13% |
| Carcinogenicity (trinary) | Non-required | 0.3846 | 38.46% |
| Eye corrosion | - | 0.8466 | 84.66% |
| Eye irritation | + | 0.8013 | 80.13% |
| Skin irritation | - | 0.6692 | 66.92% |
| Skin corrosion | - | 0.9864 | 98.64% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7622 | 76.22% |
| Micronuclear | - | 0.5344 | 53.44% |
| Hepatotoxicity | + | 0.5159 | 51.59% |
| skin sensitisation | - | 0.6837 | 68.37% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8011 | 80.11% |
| Acute Oral Toxicity (c) | III | 0.7594 | 75.94% |
| Estrogen receptor binding | + | 0.8091 | 80.91% |
| Androgen receptor binding | + | 0.5560 | 55.60% |
| Thyroid receptor binding | + | 0.6609 | 66.09% |
| Glucocorticoid receptor binding | + | 0.8737 | 87.37% |
| Aromatase binding | + | 0.6156 | 61.56% |
| PPAR gamma | + | 0.8566 | 85.66% |
| Honey bee toxicity | - | 0.9391 | 93.91% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6251 | 62.51% |
| Fish aquatic toxicity | + | 0.9795 | 97.95% |
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 | 95.33% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.31% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.43% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.77% | 90.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.68% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.66% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.34% | 89.62% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.33% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.77% | 86.33% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 81.55% | 98.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.32% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11342932 |
| LOTUS | LTS0009974 |
| wikiData | Q105266890 |