(1-Trimethylsilylindol-3-yl)methyl 4,5,6-tris(trimethylsilyloxy)-2-(trimethylsilyloxymethyl)oxane-3-carboxylate
| Internal ID | 98953bd2-a93a-44ac-a6b5-f8e271244e9e |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | (1-trimethylsilylindol-3-yl)methyl 4,5,6-tris(trimethylsilyloxy)-2-(trimethylsilyloxymethyl)oxane-3-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H59NO7Si5/c1-40(2,3)32-20-23(24-18-16-17-19-25(24)32)21-34-30(33)27-26(22-35-41(4,5)6)36-31(39-44(13,14)15)29(38-43(10,11)12)28(27)37-42(7,8)9/h16-20,26-29,31H,21-22H2,1-15H3 |
| InChI Key | NDLCJCPSGOOLEC-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) | 7.85 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7289 | 72.89% |
| Caco-2 | - | 0.6630 | 66.30% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.4232 | 42.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8667 | 86.67% |
| OATP1B3 inhibitior | + | 0.9293 | 92.93% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8798 | 87.98% |
| P-glycoprotein inhibitior | + | 0.7975 | 79.75% |
| P-glycoprotein substrate | - | 0.7128 | 71.28% |
| CYP3A4 substrate | + | 0.6608 | 66.08% |
| CYP2C9 substrate | - | 0.6077 | 60.77% |
| CYP2D6 substrate | - | 0.8580 | 85.80% |
| CYP3A4 inhibition | - | 0.8594 | 85.94% |
| CYP2C9 inhibition | - | 0.8076 | 80.76% |
| CYP2C19 inhibition | - | 0.6085 | 60.85% |
| CYP2D6 inhibition | - | 0.8878 | 88.78% |
| CYP1A2 inhibition | - | 0.6682 | 66.82% |
| CYP2C8 inhibition | + | 0.5260 | 52.60% |
| CYP inhibitory promiscuity | - | 0.7145 | 71.45% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.4319 | 43.19% |
| Eye corrosion | - | 0.9798 | 97.98% |
| Eye irritation | - | 0.9253 | 92.53% |
| Skin irritation | - | 0.8197 | 81.97% |
| Skin corrosion | - | 0.9438 | 94.38% |
| Ames mutagenesis | + | 0.7046 | 70.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3817 | 38.17% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5428 | 54.28% |
| skin sensitisation | - | 0.8409 | 84.09% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5391 | 53.91% |
| Acute Oral Toxicity (c) | III | 0.5799 | 57.99% |
| Estrogen receptor binding | + | 0.6448 | 64.48% |
| Androgen receptor binding | + | 0.6054 | 60.54% |
| Thyroid receptor binding | + | 0.6448 | 64.48% |
| Glucocorticoid receptor binding | + | 0.5915 | 59.15% |
| Aromatase binding | + | 0.5822 | 58.22% |
| PPAR gamma | + | 0.6465 | 64.65% |
| Honey bee toxicity | - | 0.8300 | 83.00% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5749 | 57.49% |
| Fish aquatic toxicity | + | 0.7941 | 79.41% |
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 | 96.99% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.69% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.71% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.69% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.52% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.26% | 89.00% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 90.69% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.23% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.11% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.94% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.55% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.80% | 90.08% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.35% | 93.65% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.24% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.11% | 92.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.81% | 97.25% |
| PubChem | 162934020 |
| LOTUS | LTS0057975 |
| wikiData | Q105177608 |