2-(3,5-Dibromo-1-hydroxy-4,4-dimethoxycyclohexa-2,5-dien-1-yl)acetamide
| Internal ID | f6ee5b36-34eb-4e73-a5d7-57e51ef8ae75 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | 2-(3,5-dibromo-1-hydroxy-4,4-dimethoxycyclohexa-2,5-dien-1-yl)acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H13Br2NO4/c1-16-10(17-2)6(11)3-9(15,4-7(10)12)5-8(13)14/h3-4,15H,5H2,1-2H3,(H2,13,14) |
| InChI Key | RMXCQNYOZAQNNT-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C10H13Br2NO4 |
| Molecular Weight | 371.02 g/mol |
| Exact Mass | 370.91908 g/mol |
| Topological Polar Surface Area (TPSA) | 81.80 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 1.15 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9315 | 93.15% |
| Caco-2 | + | 0.8502 | 85.02% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5840 | 58.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9549 | 95.49% |
| OATP1B3 inhibitior | + | 0.9453 | 94.53% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8838 | 88.38% |
| BSEP inhibitior | - | 0.6604 | 66.04% |
| P-glycoprotein inhibitior | - | 0.9282 | 92.82% |
| P-glycoprotein substrate | - | 0.9105 | 91.05% |
| CYP3A4 substrate | - | 0.5804 | 58.04% |
| CYP2C9 substrate | - | 0.8028 | 80.28% |
| CYP2D6 substrate | - | 0.8539 | 85.39% |
| CYP3A4 inhibition | - | 0.9096 | 90.96% |
| CYP2C9 inhibition | - | 0.7960 | 79.60% |
| CYP2C19 inhibition | - | 0.7946 | 79.46% |
| CYP2D6 inhibition | - | 0.9064 | 90.64% |
| CYP1A2 inhibition | - | 0.7938 | 79.38% |
| CYP2C8 inhibition | - | 0.9288 | 92.88% |
| CYP inhibitory promiscuity | - | 0.7687 | 76.87% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6968 | 69.68% |
| Carcinogenicity (trinary) | Danger | 0.4135 | 41.35% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | + | 0.6641 | 66.41% |
| Skin irritation | - | 0.7820 | 78.20% |
| Skin corrosion | - | 0.9490 | 94.90% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6908 | 69.08% |
| Micronuclear | + | 0.5659 | 56.59% |
| Hepatotoxicity | + | 0.7118 | 71.18% |
| skin sensitisation | - | 0.8321 | 83.21% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6199 | 61.99% |
| Acute Oral Toxicity (c) | III | 0.6228 | 62.28% |
| Estrogen receptor binding | - | 0.5457 | 54.57% |
| Androgen receptor binding | - | 0.6608 | 66.08% |
| Thyroid receptor binding | - | 0.6338 | 63.38% |
| Glucocorticoid receptor binding | + | 0.5767 | 57.67% |
| Aromatase binding | - | 0.6111 | 61.11% |
| PPAR gamma | - | 0.6902 | 69.02% |
| Honey bee toxicity | - | 0.9401 | 94.01% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.5168 | 51.68% |
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 | 97.10% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.54% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.72% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.42% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.25% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.36% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.06% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.52% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.43% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.29% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.27% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23425612 |
| LOTUS | LTS0219484 |
| wikiData | Q105241121 |