2,6-Dibromo-4-(hydroxymethyl)phenol
| Internal ID | fd140e65-f6c3-4bba-8862-c8e6684a9a46 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzyl alcohols |
| IUPAC Name | 2,6-dibromo-4-(hydroxymethyl)phenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H6Br2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,10-11H,3H2 |
| InChI Key | UOJKSRWAJLJIOJ-UHFFFAOYSA-N |
| Popularity | 15 references in papers |
| Molecular Formula | C7H6Br2O2 |
| Molecular Weight | 281.93 g/mol |
| Exact Mass | 281.87141 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.41 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 2316-62-3 |
| DTXSID60547148 |
| RefChem:83134 |
| DTXCID60497932 |
| Benzenemethanol, 3,5-dibromo-4-hydroxy- |
| 3,5-DIBROMO-4-HYDROXYBENZYL ALCOHOL |
| 3,5-dibromo-p-hydroxybenzyl alcohol |
| SCHEMBL719722 |
| orb1679958 |
| TN7146 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.6395 | 63.95% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8553 | 85.53% |
| OATP2B1 inhibitior | - | 0.8634 | 86.34% |
| OATP1B1 inhibitior | + | 0.8405 | 84.05% |
| OATP1B3 inhibitior | + | 0.9081 | 90.81% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8876 | 88.76% |
| P-glycoprotein inhibitior | - | 0.9828 | 98.28% |
| P-glycoprotein substrate | - | 0.9789 | 97.89% |
| CYP3A4 substrate | - | 0.7588 | 75.88% |
| CYP2C9 substrate | - | 0.8012 | 80.12% |
| CYP2D6 substrate | - | 0.7020 | 70.20% |
| CYP3A4 inhibition | - | 0.7698 | 76.98% |
| CYP2C9 inhibition | + | 0.5138 | 51.38% |
| CYP2C19 inhibition | + | 0.5678 | 56.78% |
| CYP2D6 inhibition | - | 0.9272 | 92.72% |
| CYP1A2 inhibition | + | 0.7892 | 78.92% |
| CYP2C8 inhibition | - | 0.8747 | 87.47% |
| CYP inhibitory promiscuity | + | 0.6033 | 60.33% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6108 | 61.08% |
| Carcinogenicity (trinary) | Non-required | 0.6185 | 61.85% |
| Eye corrosion | + | 0.7123 | 71.23% |
| Eye irritation | + | 0.9949 | 99.49% |
| Skin irritation | + | 0.7069 | 70.69% |
| Skin corrosion | - | 0.5836 | 58.36% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8129 | 81.29% |
| Micronuclear | - | 0.6625 | 66.25% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | + | 0.8937 | 89.37% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.9027 | 90.27% |
| Acute Oral Toxicity (c) | III | 0.6211 | 62.11% |
| Estrogen receptor binding | - | 0.6414 | 64.14% |
| Androgen receptor binding | - | 0.4928 | 49.28% |
| Thyroid receptor binding | - | 0.7582 | 75.82% |
| Glucocorticoid receptor binding | - | 0.6309 | 63.09% |
| Aromatase binding | - | 0.7308 | 73.08% |
| PPAR gamma | - | 0.5803 | 58.03% |
| Honey bee toxicity | - | 0.9694 | 96.94% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8818 | 88.18% |
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 | 95.71% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.48% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.46% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.89% | 99.17% |
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 | 13703683 |
| LOTUS | LTS0273888 |
| wikiData | Q82425196 |