2,3,6-Tribromo-4,5-dihydroxybenzyl ethyl ether
| Internal ID | 8034aa29-28f9-4df2-8393-c290e7f9f33f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzylethers |
| IUPAC Name | 3,4,6-tribromo-5-(ethoxymethyl)benzene-1,2-diol |
| SMILES (Canonical) | CCOCC1=C(C(=C(C(=C1Br)Br)O)O)Br |
| SMILES (Isomeric) | CCOCC1=C(C(=C(C(=C1Br)Br)O)O)Br |
| InChI | InChI=1S/C9H9Br3O3/c1-2-15-3-4-5(10)7(12)9(14)8(13)6(4)11/h13-14H,2-3H2,1H3 |
| InChI Key | FBRPRIXMCNIMRM-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C9H9Br3O3 |
| Molecular Weight | 404.88 g/mol |
| Exact Mass | 403.80813 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.92 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9804 | 98.04% |
| Caco-2 | + | 0.7016 | 70.16% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8499 | 84.99% |
| OATP2B1 inhibitior | - | 0.8536 | 85.36% |
| OATP1B1 inhibitior | + | 0.8458 | 84.58% |
| OATP1B3 inhibitior | + | 0.9439 | 94.39% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.7636 | 76.36% |
| P-glycoprotein inhibitior | - | 0.9578 | 95.78% |
| P-glycoprotein substrate | - | 0.9520 | 95.20% |
| CYP3A4 substrate | - | 0.5719 | 57.19% |
| CYP2C9 substrate | - | 0.7739 | 77.39% |
| CYP2D6 substrate | - | 0.7187 | 71.87% |
| CYP3A4 inhibition | - | 0.8663 | 86.63% |
| CYP2C9 inhibition | + | 0.5280 | 52.80% |
| CYP2C19 inhibition | - | 0.5835 | 58.35% |
| CYP2D6 inhibition | - | 0.8559 | 85.59% |
| CYP1A2 inhibition | + | 0.7042 | 70.42% |
| CYP2C8 inhibition | - | 0.6779 | 67.79% |
| CYP inhibitory promiscuity | + | 0.5146 | 51.46% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7671 | 76.71% |
| Carcinogenicity (trinary) | Non-required | 0.4834 | 48.34% |
| Eye corrosion | - | 0.9032 | 90.32% |
| Eye irritation | + | 0.9388 | 93.88% |
| Skin irritation | - | 0.6423 | 64.23% |
| Skin corrosion | - | 0.9048 | 90.48% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6384 | 63.84% |
| Micronuclear | - | 0.7353 | 73.53% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.5615 | 56.15% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.5526 | 55.26% |
| Acute Oral Toxicity (c) | III | 0.7623 | 76.23% |
| Estrogen receptor binding | + | 0.8336 | 83.36% |
| Androgen receptor binding | - | 0.5743 | 57.43% |
| Thyroid receptor binding | - | 0.6493 | 64.93% |
| Glucocorticoid receptor binding | + | 0.7798 | 77.98% |
| Aromatase binding | - | 0.5698 | 56.98% |
| PPAR gamma | + | 0.6327 | 63.27% |
| Honey bee toxicity | - | 0.9335 | 93.35% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5350 | 53.50% |
| Fish aquatic toxicity | + | 0.9726 | 97.26% |
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 | 88.73% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.00% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.56% | 96.09% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.51% | 92.68% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 44632079 |
| LOTUS | LTS0198079 |
| wikiData | Q104992839 |