Butyl 2-(3,5-dibromo-4-hydroxyphenyl)acetate
| Internal ID | 1531bd9f-4e30-403a-bb67-c649a9f9014a |
| Taxonomy | Benzenoids > Phenols > Halophenols > Bromophenols > O-bromophenols |
| IUPAC Name | butyl 2-(3,5-dibromo-4-hydroxyphenyl)acetate |
| SMILES (Canonical) | CCCCOC(=O)CC1=CC(=C(C(=C1)Br)O)Br |
| SMILES (Isomeric) | CCCCOC(=O)CC1=CC(=C(C(=C1)Br)O)Br |
| InChI | InChI=1S/C12H14Br2O3/c1-2-3-4-17-11(15)7-8-5-9(13)12(16)10(14)6-8/h5-6,16H,2-4,7H2,1H3 |
| InChI Key | AWZUMAYFUIJDOZ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H14Br2O3 |
| Molecular Weight | 366.05 g/mol |
| Exact Mass | 365.92892 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.80 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8269 | 82.69% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.9046 | 90.46% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.7796 | 77.96% |
| OATP1B3 inhibitior | + | 0.9526 | 95.26% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7654 | 76.54% |
| P-glycoprotein inhibitior | - | 0.9582 | 95.82% |
| P-glycoprotein substrate | - | 0.8809 | 88.09% |
| CYP3A4 substrate | - | 0.5354 | 53.54% |
| CYP2C9 substrate | - | 0.6075 | 60.75% |
| CYP2D6 substrate | - | 0.8182 | 81.82% |
| CYP3A4 inhibition | - | 0.8688 | 86.88% |
| CYP2C9 inhibition | - | 0.5528 | 55.28% |
| CYP2C19 inhibition | + | 0.5524 | 55.24% |
| CYP2D6 inhibition | - | 0.8916 | 89.16% |
| CYP1A2 inhibition | + | 0.6398 | 63.98% |
| CYP2C8 inhibition | + | 0.5398 | 53.98% |
| CYP inhibitory promiscuity | - | 0.7839 | 78.39% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.7161 | 71.61% |
| Carcinogenicity (trinary) | Non-required | 0.5984 | 59.84% |
| Eye corrosion | - | 0.9552 | 95.52% |
| Eye irritation | + | 0.9314 | 93.14% |
| Skin irritation | - | 0.7490 | 74.90% |
| Skin corrosion | - | 0.9738 | 97.38% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6981 | 69.81% |
| Micronuclear | - | 0.8952 | 89.52% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7954 | 79.54% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.7319 | 73.19% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.8179 | 81.79% |
| Acute Oral Toxicity (c) | III | 0.4616 | 46.16% |
| Estrogen receptor binding | + | 0.7781 | 77.81% |
| Androgen receptor binding | + | 0.7179 | 71.79% |
| Thyroid receptor binding | - | 0.6213 | 62.13% |
| Glucocorticoid receptor binding | - | 0.5231 | 52.31% |
| Aromatase binding | - | 0.5559 | 55.59% |
| PPAR gamma | + | 0.8219 | 82.19% |
| Honey bee toxicity | - | 0.9889 | 98.89% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.85% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.98% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.34% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.65% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.36% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.39% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.30% | 90.71% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 82.02% | 80.78% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.71% | 94.45% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.61% | 80.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 44437165 |
| LOTUS | LTS0188885 |
| wikiData | Q104920388 |