Trimethyl-[[2,3,6-tribromo-4,5-bis(trimethylsilyloxy)phenyl]methoxy]silane
| Internal ID | aa941937-8b4f-4ba3-bfa2-0abfdff348bc |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenoxy compounds |
| IUPAC Name | trimethyl-[[2,3,6-tribromo-4,5-bis(trimethylsilyloxy)phenyl]methoxy]silane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H29Br3O3Si3/c1-23(2,3)20-10-11-12(17)14(19)16(22-25(7,8)9)15(13(11)18)21-24(4,5)6/h10H2,1-9H3 |
| InChI Key | PGWUCFFEOUVLTN-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H29Br3O3Si3 |
| Molecular Weight | 593.40 g/mol |
| Exact Mass | 591.89541 g/mol |
| Topological Polar Surface Area (TPSA) | 27.70 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 7.75 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of Trimethyl-[[2,3,6-tribromo-4,5-bis(trimethylsilyloxy)phenyl]methoxy]silane](https://plantaedb.com/storage/docs/compounds/2023/11/trimethyl-236-tribromo-45-bistrimethylsilyloxyphenylmethoxysilane.jpg "2D Structure of Trimethyl-[[2,3,6-tribromo-4,5-bis(trimethylsilyloxy)phenyl]methoxy]silane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9682 | 96.82% |
| Caco-2 | + | 0.5405 | 54.05% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7998 | 79.98% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.9272 | 92.72% |
| OATP1B3 inhibitior | + | 0.9469 | 94.69% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5691 | 56.91% |
| P-glycoprotein inhibitior | - | 0.7979 | 79.79% |
| P-glycoprotein substrate | - | 0.9464 | 94.64% |
| CYP3A4 substrate | - | 0.6019 | 60.19% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6863 | 68.63% |
| CYP3A4 inhibition | - | 0.9078 | 90.78% |
| CYP2C9 inhibition | - | 0.7441 | 74.41% |
| CYP2C19 inhibition | - | 0.5644 | 56.44% |
| CYP2D6 inhibition | - | 0.8984 | 89.84% |
| CYP1A2 inhibition | - | 0.5291 | 52.91% |
| CYP2C8 inhibition | - | 0.6101 | 61.01% |
| CYP inhibitory promiscuity | - | 0.6431 | 64.31% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7471 | 74.71% |
| Carcinogenicity (trinary) | Non-required | 0.5313 | 53.13% |
| Eye corrosion | - | 0.9034 | 90.34% |
| Eye irritation | + | 0.6685 | 66.85% |
| Skin irritation | - | 0.7736 | 77.36% |
| Skin corrosion | - | 0.9206 | 92.06% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6313 | 63.13% |
| Micronuclear | - | 0.6292 | 62.92% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7235 | 72.35% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.6824 | 68.24% |
| Acute Oral Toxicity (c) | II | 0.3984 | 39.84% |
| Estrogen receptor binding | + | 0.7183 | 71.83% |
| Androgen receptor binding | + | 0.5335 | 53.35% |
| Thyroid receptor binding | + | 0.5982 | 59.82% |
| Glucocorticoid receptor binding | + | 0.6368 | 63.68% |
| Aromatase binding | - | 0.5605 | 56.05% |
| PPAR gamma | + | 0.7748 | 77.48% |
| Honey bee toxicity | - | 0.9111 | 91.11% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9799 | 97.99% |
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 |
|---|---|---|---|---|
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.61% | 93.10% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.87% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.61% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.26% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163105508 |
| LOTUS | LTS0241768 |
| wikiData | Q105208761 |