Trimethylsilyl 3-[2,3-bis(trimethylsilyloxy)propoxy]-2-methylpropanoate
| Internal ID | d5700036-40e9-41d2-b720-b6265168d1c1 |
| Taxonomy | Organometallic compounds > Organometalloid compounds > Organosilicon compounds > Trimethylsilyl esters |
| IUPAC Name | trimethylsilyl 3-[2,3-bis(trimethylsilyloxy)propoxy]-2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H38O5Si3/c1-14(16(17)21-24(8,9)10)11-18-12-15(20-23(5,6)7)13-19-22(2,3)4/h14-15H,11-13H2,1-10H3 |
| InChI Key | YTNMLZVAADXGMA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H38O5Si3 |
| Molecular Weight | 394.72 g/mol |
| Exact Mass | 394.20270391 g/mol |
| Topological Polar Surface Area (TPSA) | 54.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 4.09 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of Trimethylsilyl 3-[2,3-bis(trimethylsilyloxy)propoxy]-2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/trimethylsilyl-3-23-bistrimethylsilyloxypropoxy-2-methylpropanoate.jpg "2D Structure of Trimethylsilyl 3-[2,3-bis(trimethylsilyloxy)propoxy]-2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6203 | 62.03% |
| Caco-2 | + | 0.7351 | 73.51% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6701 | 67.01% |
| OATP2B1 inhibitior | - | 0.8508 | 85.08% |
| OATP1B1 inhibitior | + | 0.9110 | 91.10% |
| OATP1B3 inhibitior | + | 0.9390 | 93.90% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9120 | 91.20% |
| P-glycoprotein inhibitior | - | 0.7874 | 78.74% |
| P-glycoprotein substrate | - | 0.8914 | 89.14% |
| CYP3A4 substrate | - | 0.5312 | 53.12% |
| CYP2C9 substrate | + | 0.5852 | 58.52% |
| CYP2D6 substrate | - | 0.8671 | 86.71% |
| CYP3A4 inhibition | - | 0.9636 | 96.36% |
| CYP2C9 inhibition | - | 0.8465 | 84.65% |
| CYP2C19 inhibition | - | 0.8333 | 83.33% |
| CYP2D6 inhibition | - | 0.9367 | 93.67% |
| CYP1A2 inhibition | - | 0.8808 | 88.08% |
| CYP2C8 inhibition | - | 0.9394 | 93.94% |
| CYP inhibitory promiscuity | - | 0.9752 | 97.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.6076 | 60.76% |
| Eye corrosion | - | 0.5722 | 57.22% |
| Eye irritation | + | 0.7464 | 74.64% |
| Skin irritation | - | 0.8669 | 86.69% |
| Skin corrosion | - | 0.9882 | 98.82% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7420 | 74.20% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6041 | 60.41% |
| skin sensitisation | - | 0.7031 | 70.31% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.6153 | 61.53% |
| Acute Oral Toxicity (c) | III | 0.5133 | 51.33% |
| Estrogen receptor binding | - | 0.6092 | 60.92% |
| Androgen receptor binding | - | 0.5441 | 54.41% |
| Thyroid receptor binding | + | 0.5255 | 52.55% |
| Glucocorticoid receptor binding | - | 0.5665 | 56.65% |
| Aromatase binding | - | 0.6503 | 65.03% |
| PPAR gamma | - | 0.7799 | 77.99% |
| Honey bee toxicity | - | 0.9234 | 92.34% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.6843 | 68.43% |
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 | 91.73% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.36% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.22% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.63% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.21% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162937303 |
| LOTUS | LTS0032919 |
| wikiData | Q105361761 |