1,2-Benzenediol, 3,4,6-tribromo-5-(methoxymethyl)-
| Internal ID | 137170ca-257d-45d6-aeb4-8a73a6b9cc65 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzylethers |
| IUPAC Name | 3,4,6-tribromo-5-(methoxymethyl)benzene-1,2-diol |
| SMILES (Canonical) | COCC1=C(C(=C(C(=C1Br)Br)O)O)Br |
| SMILES (Isomeric) | COCC1=C(C(=C(C(=C1Br)Br)O)O)Br |
| InChI | InChI=1S/C8H7Br3O3/c1-14-2-3-4(9)6(11)8(13)7(12)5(3)10/h12-13H,2H2,1H3 |
| InChI Key | DDCGTIAYZULVGZ-UHFFFAOYSA-N |
| Popularity | 14 references in papers |
| Molecular Formula | C8H7Br3O3 |
| Molecular Weight | 390.85 g/mol |
| Exact Mass | 389.79248 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.53 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 1,2-Benzenediol, 3,4,6-tribromo-5-(methoxymethyl)- |
| CHEMBL228855 |
| DTXSID60464240 |
| 2,3,6-tribromo-4,5-dihydroxybenzyl methyl ether |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9629 | 96.29% |
| Caco-2 | + | 0.5695 | 56.95% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8612 | 86.12% |
| OATP2B1 inhibitior | - | 0.8532 | 85.32% |
| OATP1B1 inhibitior | + | 0.8397 | 83.97% |
| OATP1B3 inhibitior | + | 0.9483 | 94.83% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7320 | 73.20% |
| P-glycoprotein inhibitior | - | 0.9534 | 95.34% |
| P-glycoprotein substrate | - | 0.9521 | 95.21% |
| CYP3A4 substrate | - | 0.6073 | 60.73% |
| 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 | - | 0.6434 | 64.34% |
| CYP inhibitory promiscuity | - | 0.6261 | 62.61% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7501 | 75.01% |
| Carcinogenicity (trinary) | Non-required | 0.4883 | 48.83% |
| Eye corrosion | - | 0.8410 | 84.10% |
| Eye irritation | + | 0.9353 | 93.53% |
| 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 | - | 0.6041 | 60.41% |
| Micronuclear | - | 0.6753 | 67.53% |
| Hepatotoxicity | + | 0.6461 | 64.61% |
| skin sensitisation | - | 0.5569 | 55.69% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.4573 | 45.73% |
| Acute Oral Toxicity (c) | III | 0.7136 | 71.36% |
| Estrogen receptor binding | + | 0.6749 | 67.49% |
| Androgen receptor binding | - | 0.5929 | 59.29% |
| Thyroid receptor binding | - | 0.7149 | 71.49% |
| Glucocorticoid receptor binding | + | 0.5533 | 55.33% |
| Aromatase binding | - | 0.7055 | 70.55% |
| PPAR gamma | + | 0.6514 | 65.14% |
| Honey bee toxicity | - | 0.9414 | 94.14% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| 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 | 92.67% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.06% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.63% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.06% | 95.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11383736 |
| LOTUS | LTS0051610 |
| wikiData | Q82289496 |