3-Bromo-4,5-dihydroxylbenzyl methyl ether
| Internal ID | 0d6fe874-928b-4f09-9c19-ccbbb5ed25f4 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzylethers |
| IUPAC Name | 3-bromo-5-(methoxymethyl)benzene-1,2-diol |
| SMILES (Canonical) | COCC1=CC(=C(C(=C1)Br)O)O |
| SMILES (Isomeric) | COCC1=CC(=C(C(=C1)Br)O)O |
| InChI | InChI=1S/C8H9BrO3/c1-12-4-5-2-6(9)8(11)7(10)3-5/h2-3,10-11H,4H2,1H3 |
| InChI Key | WNRMLKGLNSWHRX-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C8H9BrO3 |
| Molecular Weight | 233.06 g/mol |
| Exact Mass | 231.97351 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.01 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 3-bromo-4,5-dihydroxylbenzyl methyl ether |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9629 | 96.29% |
| Caco-2 | + | 0.7887 | 78.87% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8612 | 86.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8949 | 89.49% |
| OATP1B3 inhibitior | + | 0.9483 | 94.83% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8708 | 87.08% |
| P-glycoprotein inhibitior | - | 0.9827 | 98.27% |
| P-glycoprotein substrate | - | 0.9511 | 95.11% |
| CYP3A4 substrate | - | 0.6173 | 61.73% |
| CYP2C9 substrate | - | 0.7949 | 79.49% |
| CYP2D6 substrate | - | 0.7039 | 70.39% |
| CYP3A4 inhibition | - | 0.7491 | 74.91% |
| CYP2C9 inhibition | - | 0.5998 | 59.98% |
| CYP2C19 inhibition | - | 0.6255 | 62.55% |
| CYP2D6 inhibition | - | 0.8263 | 82.63% |
| CYP1A2 inhibition | + | 0.5861 | 58.61% |
| CYP2C8 inhibition | + | 0.5209 | 52.09% |
| CYP inhibitory promiscuity | - | 0.6261 | 62.61% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7501 | 75.01% |
| Carcinogenicity (trinary) | Non-required | 0.4883 | 48.83% |
| Eye corrosion | - | 0.8410 | 84.10% |
| Eye irritation | + | 0.9658 | 96.58% |
| Skin irritation | - | 0.6811 | 68.11% |
| Skin corrosion | - | 0.8870 | 88.70% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6363 | 63.63% |
| Micronuclear | - | 0.6753 | 67.53% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.5569 | 55.69% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.8272 | 82.72% |
| Acute Oral Toxicity (c) | III | 0.7136 | 71.36% |
| Estrogen receptor binding | + | 0.6761 | 67.61% |
| Androgen receptor binding | + | 0.6835 | 68.35% |
| Thyroid receptor binding | - | 0.7018 | 70.18% |
| Glucocorticoid receptor binding | - | 0.6072 | 60.72% |
| Aromatase binding | - | 0.7115 | 71.15% |
| PPAR gamma | - | 0.5076 | 50.76% |
| Honey bee toxicity | - | 0.9547 | 95.47% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9416 | 94.16% |
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 | 97.85% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.29% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.29% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.05% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.33% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.68% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.07% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.08% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.19% | 99.15% |
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 | 44584366 |
| LOTUS | LTS0019930 |
| wikiData | Q105309260 |