3,5-Dibromo-2-(2-chloroethenyl)-2,6,6-trimethyloxane
| Internal ID | 567b5753-5ffc-4bc8-9dba-7cb49689c3bb |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | 3,5-dibromo-2-(2-chloroethenyl)-2,6,6-trimethyloxane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H15Br2ClO/c1-9(2)7(11)6-8(12)10(3,14-9)4-5-13/h4-5,7-8H,6H2,1-3H3 |
| InChI Key | UKJVBIAAYSSDNV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H15Br2ClO |
| Molecular Weight | 346.48 g/mol |
| Exact Mass | 345.91577 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.22 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | + | 0.5554 | 55.54% |
| Blood Brain Barrier | + | 0.9271 | 92.71% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4810 | 48.10% |
| OATP2B1 inhibitior | - | 0.8619 | 86.19% |
| OATP1B1 inhibitior | + | 0.9230 | 92.30% |
| OATP1B3 inhibitior | + | 0.9538 | 95.38% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9695 | 96.95% |
| P-glycoprotein inhibitior | - | 0.9540 | 95.40% |
| P-glycoprotein substrate | - | 0.9651 | 96.51% |
| CYP3A4 substrate | + | 0.5054 | 50.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7596 | 75.96% |
| CYP3A4 inhibition | - | 0.8597 | 85.97% |
| CYP2C9 inhibition | - | 0.5590 | 55.90% |
| CYP2C19 inhibition | + | 0.5631 | 56.31% |
| CYP2D6 inhibition | - | 0.9143 | 91.43% |
| CYP1A2 inhibition | - | 0.6368 | 63.68% |
| CYP2C8 inhibition | - | 0.8685 | 86.85% |
| CYP inhibitory promiscuity | - | 0.5267 | 52.67% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6789 | 67.89% |
| Carcinogenicity (trinary) | Non-required | 0.5661 | 56.61% |
| Eye corrosion | - | 0.8155 | 81.55% |
| Eye irritation | - | 0.8410 | 84.10% |
| Skin irritation | + | 0.6292 | 62.92% |
| Skin corrosion | - | 0.7789 | 77.89% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6057 | 60.57% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | + | 0.5753 | 57.53% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.7530 | 75.30% |
| Nephrotoxicity | + | 0.8760 | 87.60% |
| Acute Oral Toxicity (c) | III | 0.7030 | 70.30% |
| Estrogen receptor binding | - | 0.8221 | 82.21% |
| Androgen receptor binding | - | 0.7606 | 76.06% |
| Thyroid receptor binding | - | 0.6075 | 60.75% |
| Glucocorticoid receptor binding | - | 0.6832 | 68.32% |
| Aromatase binding | - | 0.8786 | 87.86% |
| PPAR gamma | - | 0.7179 | 71.79% |
| Honey bee toxicity | - | 0.6546 | 65.46% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9029 | 90.29% |
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 | 87.58% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.97% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.68% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.40% | 96.77% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.01% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.01% | 91.11% |
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 | 72738633 |
| LOTUS | LTS0249472 |
| wikiData | Q105274613 |