3,5-Dibromo-2-hydroxy-4-methoxybenzeneacetic acid
| Internal ID | ceff6539-226a-48a0-bc4b-b500f049db38 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenylacetic acids > 2(hydroxyphenyl)acetic acids |
| IUPAC Name | 2-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)acetic acid |
| SMILES (Canonical) | COC1=C(C=C(C(=C1Br)O)CC(=O)O)Br |
| SMILES (Isomeric) | COC1=C(C=C(C(=C1Br)O)CC(=O)O)Br |
| InChI | InChI=1S/C9H8Br2O4/c1-15-9-5(10)2-4(3-6(12)13)8(14)7(9)11/h2,14H,3H2,1H3,(H,12,13) |
| InChI Key | OLFAQWWHGQVWDB-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C9H8Br2O4 |
| Molecular Weight | 339.96 g/mol |
| Exact Mass | 339.87688 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.55 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 3,5-Dibromo-2-hydroxy-4-methoxybenzeneacetic acid |
| 37677-03-5 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9828 | 98.28% |
| Caco-2 | - | 0.5565 | 55.65% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.8511 | 85.11% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.8879 | 88.79% |
| OATP1B3 inhibitior | + | 0.9423 | 94.23% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8622 | 86.22% |
| P-glycoprotein inhibitior | - | 0.9713 | 97.13% |
| P-glycoprotein substrate | - | 0.9505 | 95.05% |
| CYP3A4 substrate | - | 0.6336 | 63.36% |
| CYP2C9 substrate | + | 0.5716 | 57.16% |
| CYP2D6 substrate | - | 0.7832 | 78.32% |
| CYP3A4 inhibition | - | 0.9095 | 90.95% |
| CYP2C9 inhibition | - | 0.7544 | 75.44% |
| CYP2C19 inhibition | - | 0.8621 | 86.21% |
| CYP2D6 inhibition | - | 0.9475 | 94.75% |
| CYP1A2 inhibition | - | 0.7129 | 71.29% |
| CYP2C8 inhibition | - | 0.6721 | 67.21% |
| CYP inhibitory promiscuity | - | 0.8536 | 85.36% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6563 | 65.63% |
| Carcinogenicity (trinary) | Non-required | 0.4904 | 49.04% |
| Eye corrosion | - | 0.9143 | 91.43% |
| Eye irritation | + | 0.9285 | 92.85% |
| Skin irritation | - | 0.5370 | 53.70% |
| Skin corrosion | - | 0.9608 | 96.08% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8503 | 85.03% |
| Micronuclear | + | 0.6311 | 63.11% |
| Hepatotoxicity | + | 0.7051 | 70.51% |
| skin sensitisation | - | 0.7201 | 72.01% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.9393 | 93.93% |
| Acute Oral Toxicity (c) | III | 0.6453 | 64.53% |
| Estrogen receptor binding | - | 0.5374 | 53.74% |
| Androgen receptor binding | - | 0.6112 | 61.12% |
| Thyroid receptor binding | - | 0.8363 | 83.63% |
| Glucocorticoid receptor binding | + | 0.6029 | 60.29% |
| Aromatase binding | - | 0.8219 | 82.19% |
| PPAR gamma | - | 0.7609 | 76.09% |
| Honey bee toxicity | - | 0.9676 | 96.76% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7855 | 78.55% |
| Fish aquatic toxicity | + | 0.9407 | 94.07% |
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 | 98.49% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.53% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.19% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.91% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.93% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.47% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.60% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.96% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.45% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.30% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.93% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.75% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 54156176 |
| LOTUS | LTS0120452 |
| wikiData | Q105193940 |