Ethanone, 1-[5-methyl-2-[(trimethylsilyl)oxy]phenyl]-
| Internal ID | 741979fc-d036-4f1d-9047-577a7f3dc8ce |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1-(5-methyl-2-trimethylsilyloxyphenyl)ethanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H18O2Si/c1-9-6-7-12(14-15(3,4)5)11(8-9)10(2)13/h6-8H,1-5H3 |
| InChI Key | LZFQRXBEWMGXCV-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C12H18O2Si |
| Molecular Weight | 222.35 g/mol |
| Exact Mass | 222.107606347 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 3.41 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 2'-Hydroxy-5'-methylacetophenone, TMS derivative |
| 1-(5-Methyl-2-((trimethylsilyl)oxy)phenyl)ethanone |
| Ethanone, 1-[5-methyl-2-[(trimethylsilyl)oxy]phenyl]- |
| 5-Methyl-2-trimethylsilyloxy-acetophenone |
| DTXSID60346158 |
| LZFQRXBEWMGXCV-UHFFFAOYSA-N |
| 5-methyl-2-trimethylsilyloxy-aceto phenone |
| EN300-22905495 |
| 1-(5-Methyl-2-[(trimethylsilyl)oxy]phenyl)ethanone # |
| 1-{5-methyl-2-[(trimethylsilyl)oxy]phenyl}ethan-1-one |
![2D Structure of Ethanone, 1-[5-methyl-2-[(trimethylsilyl)oxy]phenyl]-](https://plantaedb.com/storage/docs/compounds/2023/11/ethanone-1-5-methyl-2-trimethylsilyloxyphenyl-.jpg "2D Structure of Ethanone, 1-[5-methyl-2-[(trimethylsilyl)oxy]phenyl]-")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9646 | 96.46% |
| Caco-2 | + | 0.8588 | 85.88% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8666 | 86.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9693 | 96.93% |
| OATP1B3 inhibitior | + | 0.9668 | 96.68% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7681 | 76.81% |
| P-glycoprotein inhibitior | - | 0.9672 | 96.72% |
| P-glycoprotein substrate | - | 0.9517 | 95.17% |
| CYP3A4 substrate | - | 0.6250 | 62.50% |
| CYP2C9 substrate | - | 0.7818 | 78.18% |
| CYP2D6 substrate | - | 0.8008 | 80.08% |
| CYP3A4 inhibition | - | 0.9481 | 94.81% |
| CYP2C9 inhibition | - | 0.8873 | 88.73% |
| CYP2C19 inhibition | - | 0.5510 | 55.10% |
| CYP2D6 inhibition | - | 0.9231 | 92.31% |
| CYP1A2 inhibition | + | 0.6642 | 66.42% |
| CYP2C8 inhibition | - | 0.6825 | 68.25% |
| CYP inhibitory promiscuity | - | 0.8193 | 81.93% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7120 | 71.20% |
| Carcinogenicity (trinary) | Non-required | 0.6198 | 61.98% |
| Eye corrosion | + | 0.6157 | 61.57% |
| Eye irritation | + | 0.9252 | 92.52% |
| Skin irritation | - | 0.7672 | 76.72% |
| Skin corrosion | - | 0.9478 | 94.78% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4243 | 42.43% |
| Micronuclear | - | 0.6526 | 65.26% |
| Hepatotoxicity | + | 0.7724 | 77.24% |
| skin sensitisation | - | 0.6378 | 63.78% |
| Respiratory toxicity | - | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.6272 | 62.72% |
| Acute Oral Toxicity (c) | III | 0.6078 | 60.78% |
| Estrogen receptor binding | - | 0.8237 | 82.37% |
| Androgen receptor binding | - | 0.7091 | 70.91% |
| Thyroid receptor binding | - | 0.7631 | 76.31% |
| Glucocorticoid receptor binding | - | 0.9089 | 90.89% |
| Aromatase binding | - | 0.7983 | 79.83% |
| PPAR gamma | - | 0.7144 | 71.44% |
| Honey bee toxicity | - | 0.9692 | 96.92% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6657 | 66.57% |
| Fish aquatic toxicity | + | 0.8910 | 89.10% |
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 |
|---|---|---|---|---|
| CHEMBL2039 | P27338 | Monoamine oxidase B | 98.02% | 92.51% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 93.19% | 81.11% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 90.83% | 93.65% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.24% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.18% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.80% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.45% | 86.33% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 82.54% | 87.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.92% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.62% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.76% | 96.00% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 80.74% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 610037 |
| LOTUS | LTS0220298 |
| wikiData | Q82119048 |