3,4-Dibromo-5-(ethoxymethyl)benzene-1,2-diol
| Internal ID | f6006bd4-a028-4d38-a878-92b731bbf2df |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzylethers |
| IUPAC Name | 3,4-dibromo-5-(ethoxymethyl)benzene-1,2-diol |
| SMILES (Canonical) | CCOCC1=CC(=C(C(=C1Br)Br)O)O |
| SMILES (Isomeric) | CCOCC1=CC(=C(C(=C1Br)Br)O)O |
| InChI | InChI=1S/C9H10Br2O3/c1-2-14-4-5-3-6(12)9(13)8(11)7(5)10/h3,12-13H,2,4H2,1H3 |
| InChI Key | KEOOZBGAPIEERQ-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C9H10Br2O3 |
| Molecular Weight | 325.98 g/mol |
| Exact Mass | 325.89762 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.16 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| ethyl lanosol |
| 54502-93-1 |
| CHEMBL463140 |
| DTXSID60655318 |
| 3,4-dibromo-5-(ethoxymethyl)-1,2-benzenediol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9804 | 98.04% |
| Caco-2 | + | 0.7051 | 70.51% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8499 | 84.99% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.8834 | 88.34% |
| OATP1B3 inhibitior | + | 0.9439 | 94.39% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8252 | 82.52% |
| P-glycoprotein inhibitior | - | 0.9751 | 97.51% |
| P-glycoprotein substrate | - | 0.9508 | 95.08% |
| CYP3A4 substrate | - | 0.5856 | 58.56% |
| 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 | - | 0.5578 | 55.78% |
| CYP inhibitory promiscuity | + | 0.5146 | 51.46% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7671 | 76.71% |
| Carcinogenicity (trinary) | Non-required | 0.4834 | 48.34% |
| Eye corrosion | - | 0.9032 | 90.32% |
| Eye irritation | + | 0.9254 | 92.54% |
| Skin irritation | - | 0.6423 | 64.23% |
| Skin corrosion | - | 0.9048 | 90.48% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6869 | 68.69% |
| Micronuclear | - | 0.7353 | 73.53% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.5615 | 56.15% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6252 | 62.52% |
| Acute Oral Toxicity (c) | III | 0.7623 | 76.23% |
| Estrogen receptor binding | + | 0.8790 | 87.90% |
| Androgen receptor binding | + | 0.6226 | 62.26% |
| Thyroid receptor binding | - | 0.5916 | 59.16% |
| Glucocorticoid receptor binding | + | 0.7742 | 77.42% |
| Aromatase binding | - | 0.5988 | 59.88% |
| PPAR gamma | + | 0.5753 | 57.53% |
| Honey bee toxicity | - | 0.8962 | 89.62% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| 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 | 97.73% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.60% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.05% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.01% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.58% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.57% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.85% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.60% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.43% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 42645057 |
| LOTUS | LTS0134920 |
| wikiData | Q82569430 |