2-Bromo-6-(hydroxymethyl)benzene-1,4-diol
| Internal ID | ff80bbcd-cbd4-4911-b2a3-cff25754671e |
| Taxonomy | Benzenoids > Phenols > 1,4-dihydroxy-2-halobenzenoids |
| IUPAC Name | 2-bromo-6-(hydroxymethyl)benzene-1,4-diol |
| SMILES (Canonical) | C1=C(C=C(C(=C1CO)O)Br)O |
| SMILES (Isomeric) | C1=C(C=C(C(=C1CO)O)Br)O |
| InChI | InChI=1S/C7H7BrO3/c8-6-2-5(10)1-4(3-9)7(6)11/h1-2,9-11H,3H2 |
| InChI Key | GYNAGKJARZYQAQ-UHFFFAOYSA-N |
| Popularity | 1 reference 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 | 0.70 |
| Atomic LogP (AlogP) | 1.35 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9524 | 95.24% |
| Caco-2 | + | 0.6515 | 65.15% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7864 | 78.64% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.8716 | 87.16% |
| OATP1B3 inhibitior | + | 0.9459 | 94.59% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9206 | 92.06% |
| P-glycoprotein inhibitior | - | 0.9867 | 98.67% |
| P-glycoprotein substrate | - | 0.9739 | 97.39% |
| CYP3A4 substrate | - | 0.6998 | 69.98% |
| CYP2C9 substrate | - | 0.8012 | 80.12% |
| CYP2D6 substrate | - | 0.7020 | 70.20% |
| CYP3A4 inhibition | - | 0.6739 | 67.39% |
| CYP2C9 inhibition | - | 0.5243 | 52.43% |
| CYP2C19 inhibition | - | 0.5760 | 57.60% |
| CYP2D6 inhibition | - | 0.9147 | 91.47% |
| CYP1A2 inhibition | + | 0.5778 | 57.78% |
| CYP2C8 inhibition | - | 0.7488 | 74.88% |
| CYP inhibitory promiscuity | + | 0.6151 | 61.51% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7869 | 78.69% |
| Carcinogenicity (trinary) | Non-required | 0.6221 | 62.21% |
| Eye corrosion | - | 0.8663 | 86.63% |
| Eye irritation | + | 0.9886 | 98.86% |
| Skin irritation | + | 0.5586 | 55.86% |
| Skin corrosion | - | 0.7927 | 79.27% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6719 | 67.19% |
| Micronuclear | - | 0.6699 | 66.99% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | + | 0.6963 | 69.63% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7942 | 79.42% |
| Acute Oral Toxicity (c) | III | 0.5384 | 53.84% |
| Estrogen receptor binding | - | 0.6217 | 62.17% |
| Androgen receptor binding | + | 0.6240 | 62.40% |
| Thyroid receptor binding | - | 0.6953 | 69.53% |
| Glucocorticoid receptor binding | - | 0.6269 | 62.69% |
| Aromatase binding | - | 0.7198 | 71.98% |
| PPAR gamma | - | 0.5208 | 52.08% |
| Honey bee toxicity | - | 0.9536 | 95.36% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5649 | 56.49% |
| Fish aquatic toxicity | + | 0.9041 | 90.41% |
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 | 98.15% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.27% | 96.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.58% | 89.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.91% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.38% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.88% | 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 | 132606958 |
| LOTUS | LTS0229861 |
| wikiData | Q104167602 |