(3-Bromo-4-methoxyphenyl)methanol
| Internal ID | b0a83347-584d-4fc9-8165-a23f0010f81e |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzyl alcohols |
| IUPAC Name | (3-bromo-4-methoxyphenyl)methanol |
| SMILES (Canonical) | COC1=C(C=C(C=C1)CO)Br |
| SMILES (Isomeric) | COC1=C(C=C(C=C1)CO)Br |
| InChI | InChI=1S/C8H9BrO2/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4,10H,5H2,1H3 |
| InChI Key | QOUYJSKYVZRGCV-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C8H9BrO2 |
| Molecular Weight | 217.06 g/mol |
| Exact Mass | 215.97859 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.95 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 38493-59-3 |
| 3-Bromo-4-methoxybenzyl alcohol |
| MFCD01861398 |
| Benzenemethanol, 3-bromo-4-methoxy- |
| 3-bromo4-methoxybenzyl alcohol |
| SCHEMBL2500053 |
| DTXSID20543585 |
| 3-bromo- 4-methoxybenzyl alcohol |
| QOUYJSKYVZRGCV-UHFFFAOYSA-N |
| TD1290 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | + | 0.8113 | 81.13% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8546 | 85.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9274 | 92.74% |
| OATP1B3 inhibitior | + | 0.9517 | 95.17% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8773 | 87.73% |
| P-glycoprotein inhibitior | - | 0.9850 | 98.50% |
| P-glycoprotein substrate | - | 0.9110 | 91.10% |
| CYP3A4 substrate | - | 0.6798 | 67.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3494 | 34.94% |
| CYP3A4 inhibition | - | 0.8147 | 81.47% |
| CYP2C9 inhibition | - | 0.7788 | 77.88% |
| CYP2C19 inhibition | + | 0.6686 | 66.86% |
| CYP2D6 inhibition | - | 0.9146 | 91.46% |
| CYP1A2 inhibition | + | 0.7812 | 78.12% |
| CYP2C8 inhibition | - | 0.5626 | 56.26% |
| CYP inhibitory promiscuity | - | 0.5330 | 53.30% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6034 | 60.34% |
| Carcinogenicity (trinary) | Non-required | 0.5621 | 56.21% |
| Eye corrosion | + | 0.4717 | 47.17% |
| Eye irritation | + | 0.9788 | 97.88% |
| Skin irritation | - | 0.5194 | 51.94% |
| Skin corrosion | - | 0.8459 | 84.59% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6669 | 66.69% |
| Micronuclear | - | 0.7661 | 76.61% |
| Hepatotoxicity | - | 0.5966 | 59.66% |
| skin sensitisation | + | 0.7134 | 71.34% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8473 | 84.73% |
| Acute Oral Toxicity (c) | III | 0.7057 | 70.57% |
| Estrogen receptor binding | - | 0.6962 | 69.62% |
| Androgen receptor binding | - | 0.7118 | 71.18% |
| Thyroid receptor binding | - | 0.8801 | 88.01% |
| Glucocorticoid receptor binding | - | 0.8534 | 85.34% |
| Aromatase binding | - | 0.7142 | 71.42% |
| PPAR gamma | - | 0.7685 | 76.85% |
| Honey bee toxicity | - | 0.9392 | 93.92% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5049 | 50.49% |
| Fish aquatic toxicity | + | 0.7870 | 78.70% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.39% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.95% | 94.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.71% | 90.20% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.48% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.03% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.31% | 86.33% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.32% | 90.24% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.94% | 93.99% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.49% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.44% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.24% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.57% | 98.75% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.47% | 86.92% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.36% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.85% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.85% | 89.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.27% | 95.50% |
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 | 13551346 |
| LOTUS | LTS0221717 |
| wikiData | Q72446130 |