3,5-Dibromo-4-hydroxybenzyl methyl ether
| Internal ID | 50d5254d-0bb2-4f5f-be58-1e5aad00a0e6 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzylethers |
| IUPAC Name | 2,6-dibromo-4-(methoxymethyl)phenol |
| SMILES (Canonical) | COCC1=CC(=C(C(=C1)Br)O)Br |
| SMILES (Isomeric) | COCC1=CC(=C(C(=C1)Br)O)Br |
| InChI | InChI=1S/C8H8Br2O2/c1-12-4-5-2-6(9)8(11)7(10)3-5/h2-3,11H,4H2,1H3 |
| InChI Key | KSUFLJMXYOVBNJ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C8H8Br2O2 |
| Molecular Weight | 295.96 g/mol |
| Exact Mass | 295.88706 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.06 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.7858 | 78.58% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8519 | 85.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8771 | 87.71% |
| OATP1B3 inhibitior | + | 0.9489 | 94.89% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7944 | 79.44% |
| P-glycoprotein inhibitior | - | 0.9783 | 97.83% |
| P-glycoprotein substrate | - | 0.9485 | 94.85% |
| CYP3A4 substrate | - | 0.6450 | 64.50% |
| CYP2C9 substrate | - | 0.7945 | 79.45% |
| CYP2D6 substrate | - | 0.6690 | 66.90% |
| CYP3A4 inhibition | - | 0.8326 | 83.26% |
| CYP2C9 inhibition | - | 0.7815 | 78.15% |
| CYP2C19 inhibition | + | 0.5467 | 54.67% |
| CYP2D6 inhibition | - | 0.7941 | 79.41% |
| CYP1A2 inhibition | + | 0.7955 | 79.55% |
| CYP2C8 inhibition | + | 0.4640 | 46.40% |
| CYP inhibitory promiscuity | - | 0.6613 | 66.13% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.5949 | 59.49% |
| Carcinogenicity (trinary) | Non-required | 0.5115 | 51.15% |
| Eye corrosion | - | 0.6341 | 63.41% |
| Eye irritation | + | 0.9783 | 97.83% |
| Skin irritation | - | 0.6490 | 64.90% |
| Skin corrosion | - | 0.8555 | 85.55% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7130 | 71.30% |
| Micronuclear | - | 0.8035 | 80.35% |
| Hepatotoxicity | + | 0.6159 | 61.59% |
| skin sensitisation | + | 0.6536 | 65.36% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8240 | 82.40% |
| Acute Oral Toxicity (c) | III | 0.6490 | 64.90% |
| Estrogen receptor binding | + | 0.6833 | 68.33% |
| Androgen receptor binding | + | 0.6333 | 63.33% |
| Thyroid receptor binding | - | 0.7172 | 71.72% |
| Glucocorticoid receptor binding | - | 0.5961 | 59.61% |
| Aromatase binding | - | 0.7015 | 70.15% |
| PPAR gamma | - | 0.5203 | 52.03% |
| Honey bee toxicity | - | 0.9607 | 96.07% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9173 | 91.73% |
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 | 95.39% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.69% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.26% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.35% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.33% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.12% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.84% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.47% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.53% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.32% | 95.89% |
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 | 13723712 |
| LOTUS | LTS0101020 |
| wikiData | Q105145593 |