(1-Trimethylsilylindol-3-yl)methyl 2-[3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]acetate
| Internal ID | 2532b6dd-a5e6-4707-a1c4-eaeb38a662d5 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | (1-trimethylsilylindol-3-yl)methyl 2-[3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H59NO7Si5/c1-40(2,3)32-21-23(24-18-16-17-19-25(24)32)22-34-27(33)20-26-28(36-41(4,5)6)29(37-42(7,8)9)30(38-43(10,11)12)31(35-26)39-44(13,14)15/h16-19,21,26,28-31H,20,22H2,1-15H3 |
| InChI Key | DIMILTCIDYCFLW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H59NO7Si5 |
| Molecular Weight | 698.20 g/mol |
| Exact Mass | 697.31378589 g/mol |
| Topological Polar Surface Area (TPSA) | 77.40 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 7.99 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of (1-Trimethylsilylindol-3-yl)methyl 2-[3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1-trimethylsilylindol-3-ylmethyl-2-3456-tetrakistrimethylsilyloxyoxan-2-ylacetate.jpg "2D Structure of (1-Trimethylsilylindol-3-yl)methyl 2-[3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7282 | 72.82% |
| Caco-2 | - | 0.7213 | 72.13% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5170 | 51.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8877 | 88.77% |
| OATP1B3 inhibitior | + | 0.9253 | 92.53% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8343 | 83.43% |
| P-glycoprotein inhibitior | + | 0.7937 | 79.37% |
| P-glycoprotein substrate | - | 0.7649 | 76.49% |
| CYP3A4 substrate | + | 0.6445 | 64.45% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8418 | 84.18% |
| CYP3A4 inhibition | - | 0.7614 | 76.14% |
| CYP2C9 inhibition | - | 0.8215 | 82.15% |
| CYP2C19 inhibition | - | 0.5821 | 58.21% |
| CYP2D6 inhibition | - | 0.8830 | 88.30% |
| CYP1A2 inhibition | - | 0.6388 | 63.88% |
| CYP2C8 inhibition | + | 0.4744 | 47.44% |
| CYP inhibitory promiscuity | - | 0.6207 | 62.07% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.4325 | 43.25% |
| Eye corrosion | - | 0.9792 | 97.92% |
| Eye irritation | - | 0.9341 | 93.41% |
| Skin irritation | - | 0.8296 | 82.96% |
| Skin corrosion | - | 0.9469 | 94.69% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3806 | 38.06% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5787 | 57.87% |
| skin sensitisation | - | 0.8469 | 84.69% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6529 | 65.29% |
| Acute Oral Toxicity (c) | III | 0.5658 | 56.58% |
| Estrogen receptor binding | + | 0.6551 | 65.51% |
| Androgen receptor binding | + | 0.5669 | 56.69% |
| Thyroid receptor binding | + | 0.5935 | 59.35% |
| Glucocorticoid receptor binding | + | 0.5629 | 56.29% |
| Aromatase binding | + | 0.6043 | 60.43% |
| PPAR gamma | + | 0.6365 | 63.65% |
| Honey bee toxicity | - | 0.8786 | 87.86% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5051 | 50.51% |
| Fish aquatic toxicity | + | 0.8543 | 85.43% |
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 | 97.79% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.40% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.43% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.29% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.91% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.51% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.12% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.63% | 94.73% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.75% | 90.08% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 86.60% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.10% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.99% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.62% | 99.23% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 81.82% | 80.78% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.33% | 97.25% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.86% | 92.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.40% | 91.49% |
| PubChem | 163044652 |
| LOTUS | LTS0242181 |
| wikiData | Q104981502 |