2,3-Dibromo-4,5-dihydroxyphenylethanol
| Internal ID | 65e696cf-d0d5-40c4-96fe-53034b536fc9 |
| Taxonomy | Benzenoids > Phenols > Tyrosols and derivatives > Tyrosols |
| IUPAC Name | 3,4-dibromo-5-(2-hydroxyethyl)benzene-1,2-diol |
| SMILES (Canonical) | C1=C(C(=C(C(=C1O)O)Br)Br)CCO |
| SMILES (Isomeric) | C1=C(C(=C(C(=C1O)O)Br)Br)CCO |
| InChI | InChI=1S/C8H8Br2O3/c9-6-4(1-2-11)3-5(12)8(13)7(6)10/h3,11-13H,1-2H2 |
| InChI Key | HVSZPOZWYPXFAP-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C8H8Br2O3 |
| Molecular Weight | 311.95 g/mol |
| Exact Mass | 311.88197 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.16 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| 3,4-dibromo-5-(2-hydroxyethyl)benzene-1,2-diol |
| CHEMBL504188 |
| InChI=1/C8H8Br2O3/c9-6-4(1-2-11)3-5(12)8(13)7(6)10/h3,11-13H,1-2H |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9642 | 96.42% |
| Caco-2 | + | 0.5736 | 57.36% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8529 | 85.29% |
| OATP2B1 inhibitior | - | 0.8533 | 85.33% |
| OATP1B1 inhibitior | + | 0.8651 | 86.51% |
| OATP1B3 inhibitior | + | 0.9462 | 94.62% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8967 | 89.67% |
| P-glycoprotein inhibitior | - | 0.9785 | 97.85% |
| P-glycoprotein substrate | - | 0.9612 | 96.12% |
| CYP3A4 substrate | - | 0.6874 | 68.74% |
| CYP2C9 substrate | - | 0.8100 | 81.00% |
| CYP2D6 substrate | - | 0.6780 | 67.80% |
| CYP3A4 inhibition | - | 0.8512 | 85.12% |
| CYP2C9 inhibition | - | 0.5749 | 57.49% |
| CYP2C19 inhibition | - | 0.7743 | 77.43% |
| CYP2D6 inhibition | - | 0.9278 | 92.78% |
| CYP1A2 inhibition | - | 0.5467 | 54.67% |
| CYP2C8 inhibition | - | 0.7434 | 74.34% |
| CYP inhibitory promiscuity | - | 0.7293 | 72.93% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7843 | 78.43% |
| Carcinogenicity (trinary) | Non-required | 0.5749 | 57.49% |
| Eye corrosion | - | 0.9041 | 90.41% |
| Eye irritation | + | 0.9496 | 94.96% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.8585 | 85.85% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7009 | 70.09% |
| Micronuclear | - | 0.7035 | 70.35% |
| Hepatotoxicity | + | 0.5893 | 58.93% |
| skin sensitisation | + | 0.7871 | 78.71% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6083 | 60.83% |
| Acute Oral Toxicity (c) | III | 0.7013 | 70.13% |
| Estrogen receptor binding | - | 0.6328 | 63.28% |
| Androgen receptor binding | + | 0.5345 | 53.45% |
| Thyroid receptor binding | - | 0.7118 | 71.18% |
| Glucocorticoid receptor binding | + | 0.5561 | 55.61% |
| Aromatase binding | - | 0.7621 | 76.21% |
| PPAR gamma | - | 0.5111 | 51.11% |
| Honey bee toxicity | - | 0.9524 | 95.24% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.3619 | 36.19% |
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 | 99.17% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.23% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.25% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.11% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.04% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 81.64% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.90% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.76% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11500585 |
| LOTUS | LTS0196498 |
| wikiData | Q105034422 |