3-Bromo-5-(hydroxymethyl)benzene-1,2-diol
| Internal ID | 8e4534ac-02a4-408d-8532-f39c4d34f36c |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Catechols |
| IUPAC Name | 3-bromo-5-(hydroxymethyl)benzene-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H7BrO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1-2,9-11H,3H2 |
| InChI Key | VKMNUQABTPJNTP-UHFFFAOYSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C7H7BrO3 |
| Molecular Weight | 219.03 g/mol |
| Exact Mass | 217.95786 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.35 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 52897-61-7 |
| 3-BROMO-4,5-DIHYDROXYBENZYL ALCOHOL |
| DTXSID40551884 |
| RefChem:93189 |
| DTXCID70502667 |
| CHEMBL451595 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9613 | 96.13% |
| Caco-2 | + | 0.5175 | 51.75% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8322 | 83.22% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.8616 | 86.16% |
| OATP1B3 inhibitior | + | 0.9447 | 94.47% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9320 | 93.20% |
| P-glycoprotein inhibitior | - | 0.9857 | 98.57% |
| P-glycoprotein substrate | - | 0.9787 | 97.87% |
| CYP3A4 substrate | - | 0.7264 | 72.64% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.7284 | 72.84% |
| CYP3A4 inhibition | - | 0.7181 | 71.81% |
| CYP2C9 inhibition | - | 0.5891 | 58.91% |
| CYP2C19 inhibition | - | 0.7159 | 71.59% |
| CYP2D6 inhibition | - | 0.9153 | 91.53% |
| CYP1A2 inhibition | + | 0.5215 | 52.15% |
| CYP2C8 inhibition | - | 0.8358 | 83.58% |
| CYP inhibitory promiscuity | - | 0.5449 | 54.49% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7095 | 70.95% |
| Carcinogenicity (trinary) | Non-required | 0.5299 | 52.99% |
| Eye corrosion | - | 0.6844 | 68.44% |
| Eye irritation | + | 0.9858 | 98.58% |
| Skin irritation | + | 0.5917 | 59.17% |
| Skin corrosion | - | 0.6681 | 66.81% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7289 | 72.89% |
| Micronuclear | - | 0.5612 | 56.12% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | + | 0.7887 | 78.87% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.9044 | 90.44% |
| Acute Oral Toxicity (c) | III | 0.6971 | 69.71% |
| Estrogen receptor binding | - | 0.6369 | 63.69% |
| Androgen receptor binding | + | 0.5649 | 56.49% |
| Thyroid receptor binding | - | 0.7376 | 73.76% |
| Glucocorticoid receptor binding | - | 0.6418 | 64.18% |
| Aromatase binding | - | 0.7177 | 71.77% |
| PPAR gamma | - | 0.5430 | 54.30% |
| Honey bee toxicity | - | 0.9639 | 96.39% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9117 | 91.17% |
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 | 98.00% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.05% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.84% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.70% | 98.95% |
| CHEMBL3194 | P02766 | Transthyretin | 81.53% | 90.71% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 81.47% | 94.01% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.16% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.99% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.81% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.17% | 90.00% |
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 | 13887341 |
| NPASS | NPC79844 |
| LOTUS | LTS0237603 |
| wikiData | Q82431773 |