3,4-Dibromo-5-(3-hydroxy-2-methylpropyl)benzene-1,2-diol
| Internal ID | 12888794-c58c-4791-9e53-35bb6b4f278a |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenylpropanes |
| IUPAC Name | 3,4-dibromo-5-(3-hydroxy-2-methylpropyl)benzene-1,2-diol |
| SMILES (Canonical) | CC(CC1=CC(=C(C(=C1Br)Br)O)O)CO |
| SMILES (Isomeric) | CC(CC1=CC(=C(C(=C1Br)Br)O)O)CO |
| InChI | InChI=1S/C10H12Br2O3/c1-5(4-13)2-6-3-7(14)10(15)9(12)8(6)11/h3,5,13-15H,2,4H2,1H3 |
| InChI Key | OUUGKEIIBYTMCH-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H12Br2O3 |
| Molecular Weight | 340.01 g/mol |
| Exact Mass | 339.91327 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.79 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9685 | 96.85% |
| Caco-2 | + | 0.5995 | 59.95% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8392 | 83.92% |
| OATP2B1 inhibitior | - | 0.8536 | 85.36% |
| OATP1B1 inhibitior | + | 0.8855 | 88.55% |
| OATP1B3 inhibitior | + | 0.9426 | 94.26% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8631 | 86.31% |
| P-glycoprotein inhibitior | - | 0.9849 | 98.49% |
| P-glycoprotein substrate | - | 0.9193 | 91.93% |
| CYP3A4 substrate | - | 0.6871 | 68.71% |
| CYP2C9 substrate | - | 0.5980 | 59.80% |
| CYP2D6 substrate | - | 0.7062 | 70.62% |
| CYP3A4 inhibition | - | 0.7088 | 70.88% |
| CYP2C9 inhibition | - | 0.5368 | 53.68% |
| CYP2C19 inhibition | - | 0.6954 | 69.54% |
| CYP2D6 inhibition | - | 0.8989 | 89.89% |
| CYP1A2 inhibition | + | 0.6021 | 60.21% |
| CYP2C8 inhibition | - | 0.9256 | 92.56% |
| CYP inhibitory promiscuity | - | 0.6526 | 65.26% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6987 | 69.87% |
| Carcinogenicity (trinary) | Non-required | 0.5471 | 54.71% |
| Eye corrosion | - | 0.8429 | 84.29% |
| Eye irritation | + | 0.7103 | 71.03% |
| Skin irritation | - | 0.6171 | 61.71% |
| Skin corrosion | - | 0.8145 | 81.45% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7042 | 70.42% |
| Micronuclear | - | 0.6912 | 69.12% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | + | 0.5940 | 59.40% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7875 | 78.75% |
| Acute Oral Toxicity (c) | III | 0.7067 | 70.67% |
| Estrogen receptor binding | - | 0.6863 | 68.63% |
| Androgen receptor binding | + | 0.5262 | 52.62% |
| Thyroid receptor binding | - | 0.5234 | 52.34% |
| Glucocorticoid receptor binding | + | 0.6752 | 67.52% |
| Aromatase binding | - | 0.8423 | 84.23% |
| PPAR gamma | - | 0.5947 | 59.47% |
| Honey bee toxicity | - | 0.9791 | 97.91% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9650 | 96.50% |
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 | 98.13% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.34% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.77% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.11% | 96.09% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 88.92% | 97.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.08% | 94.73% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.26% | 87.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.05% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.26% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.93% | 90.71% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.37% | 89.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.99% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21777728 |
| LOTUS | LTS0227255 |
| wikiData | Q105200438 |