4,4'-Methylenebis[2,6-dibromophenol]
| Internal ID | 45971c54-76ec-4c38-950e-38647a0933b8 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylmethanes |
| IUPAC Name | 2,6-dibromo-4-[(3,5-dibromo-4-hydroxyphenyl)methyl]phenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H8Br4O2/c14-8-2-6(3-9(15)12(8)18)1-7-4-10(16)13(19)11(17)5-7/h2-5,18-19H,1H2 |
| InChI Key | WPZJSWWEEJJSIZ-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C13H8Br4O2 |
| Molecular Weight | 515.80 g/mol |
| Exact Mass | 515.72168 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.74 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 21825-03-6 |
| Phenol, 4,4'-methylenebis(2,6-dibromo- |
| Phenol, 4,4'-methylenebis[2,6-dibromo- |
| 4,4'-METHYLENEBIS[2,6-DIBROMOPHENOL] |
| 2,6-dibromo-4-[(3,5-dibromo-4-hydroxyphenyl)methyl]phenol |
| AI3-31289 |
| 9UT4SPF4LL |
| SCHEMBL35308 |
| CHEMBL253698 |
| DTXSID20176236 |
| There are more than 10 synonyms. If you wish to see them all click here. |
![2D Structure of 4,4'-Methylenebis[2,6-dibromophenol]](https://plantaedb.com/storage/docs/compounds/2023/11/44-methylenebis26-dibromophenol.jpg "2D Structure of 4,4'-Methylenebis[2,6-dibromophenol]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8789 | 87.89% |
| OATP2B1 inhibitior | - | 0.7119 | 71.19% |
| OATP1B1 inhibitior | + | 0.8505 | 85.05% |
| OATP1B3 inhibitior | - | 0.2808 | 28.08% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6812 | 68.12% |
| P-glycoprotein inhibitior | - | 0.9009 | 90.09% |
| P-glycoprotein substrate | - | 0.9741 | 97.41% |
| CYP3A4 substrate | - | 0.7621 | 76.21% |
| CYP2C9 substrate | - | 0.8019 | 80.19% |
| CYP2D6 substrate | + | 0.4159 | 41.59% |
| CYP3A4 inhibition | - | 0.6406 | 64.06% |
| CYP2C9 inhibition | + | 0.9720 | 97.20% |
| CYP2C19 inhibition | + | 0.9541 | 95.41% |
| CYP2D6 inhibition | - | 0.8389 | 83.89% |
| CYP1A2 inhibition | + | 0.9345 | 93.45% |
| CYP2C8 inhibition | - | 0.8355 | 83.55% |
| CYP inhibitory promiscuity | + | 0.9023 | 90.23% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.5335 | 53.35% |
| Carcinogenicity (trinary) | Non-required | 0.5347 | 53.47% |
| Eye corrosion | - | 0.7004 | 70.04% |
| Eye irritation | + | 0.9800 | 98.00% |
| Skin irritation | + | 0.5880 | 58.80% |
| Skin corrosion | - | 0.9346 | 93.46% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6407 | 64.07% |
| Micronuclear | - | 0.5626 | 56.26% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | + | 0.8898 | 88.98% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.9028 | 90.28% |
| Acute Oral Toxicity (c) | III | 0.7092 | 70.92% |
| Estrogen receptor binding | + | 0.6724 | 67.24% |
| Androgen receptor binding | + | 0.7596 | 75.96% |
| Thyroid receptor binding | + | 0.5595 | 55.95% |
| Glucocorticoid receptor binding | + | 0.7999 | 79.99% |
| Aromatase binding | + | 0.7511 | 75.11% |
| PPAR gamma | + | 0.8005 | 80.05% |
| Honey bee toxicity | - | 0.9445 | 94.45% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9890 | 98.90% |
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 | 95.58% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.23% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.05% | 96.09% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.20% | 83.57% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 89069 |
| LOTUS | LTS0048094 |
| wikiData | Q83046563 |