3-Bromo-5-(hydroxymethyl)-2-methoxyphenol
| Internal ID | 1581896f-6274-49e5-9ddc-b57698e8ceb8 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 3-bromo-5-(hydroxymethyl)-2-methoxyphenol |
| SMILES (Canonical) | COC1=C(C=C(C=C1Br)CO)O |
| SMILES (Isomeric) | COC1=C(C=C(C=C1Br)CO)O |
| InChI | InChI=1S/C8H9BrO3/c1-12-8-6(9)2-5(4-10)3-7(8)11/h2-3,10-11H,4H2,1H3 |
| InChI Key | VGEJPGHANZHIBO-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C8H9BrO3 |
| Molecular Weight | 233.06 g/mol |
| Exact Mass | 231.97351 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.66 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9735 | 97.35% |
| Caco-2 | + | 0.6953 | 69.53% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8609 | 86.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8902 | 89.02% |
| OATP1B3 inhibitior | + | 0.9457 | 94.57% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8920 | 89.20% |
| P-glycoprotein inhibitior | - | 0.9826 | 98.26% |
| P-glycoprotein substrate | - | 0.9642 | 96.42% |
| CYP3A4 substrate | - | 0.6416 | 64.16% |
| CYP2C9 substrate | - | 0.8008 | 80.08% |
| CYP2D6 substrate | - | 0.6601 | 66.01% |
| CYP3A4 inhibition | - | 0.6784 | 67.84% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | + | 0.5104 | 51.04% |
| CYP2D6 inhibition | - | 0.9160 | 91.60% |
| CYP1A2 inhibition | + | 0.5455 | 54.55% |
| CYP2C8 inhibition | - | 0.7882 | 78.82% |
| CYP inhibitory promiscuity | + | 0.6316 | 63.16% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7163 | 71.63% |
| Carcinogenicity (trinary) | Non-required | 0.5455 | 54.55% |
| Eye corrosion | - | 0.7929 | 79.29% |
| Eye irritation | + | 0.9511 | 95.11% |
| Skin irritation | - | 0.5808 | 58.08% |
| Skin corrosion | - | 0.9008 | 90.08% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6142 | 61.42% |
| Micronuclear | - | 0.7344 | 73.44% |
| Hepatotoxicity | - | 0.6340 | 63.40% |
| skin sensitisation | - | 0.5434 | 54.34% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8684 | 86.84% |
| Acute Oral Toxicity (c) | III | 0.7479 | 74.79% |
| Estrogen receptor binding | - | 0.7165 | 71.65% |
| Androgen receptor binding | - | 0.7951 | 79.51% |
| Thyroid receptor binding | - | 0.8014 | 80.14% |
| Glucocorticoid receptor binding | - | 0.7839 | 78.39% |
| Aromatase binding | - | 0.7619 | 76.19% |
| PPAR gamma | - | 0.6827 | 68.27% |
| Honey bee toxicity | - | 0.9395 | 93.95% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8217 | 82.17% |
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 | 96.44% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.49% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.30% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.04% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.96% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.56% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.43% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.76% | 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 | 46210413 |
| LOTUS | LTS0132068 |
| wikiData | Q105285748 |