2-(5,5,5-Tribromopentyl)oxirane
| Internal ID | f8e04de2-0716-462a-bf53-954f0914cd60 |
| Taxonomy | Organoheterocyclic compounds > Epoxides |
| IUPAC Name | 2-(5,5,5-tribromopentyl)oxirane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H11Br3O/c8-7(9,10)4-2-1-3-6-5-11-6/h6H,1-5H2 |
| InChI Key | NMNZAYUHSDQKBZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H11Br3O |
| Molecular Weight | 350.87 g/mol |
| Exact Mass | 349.83395 g/mol |
| Topological Polar Surface Area (TPSA) | 12.50 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.78 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9873 | 98.73% |
| Caco-2 | + | 0.6785 | 67.85% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7125 | 71.25% |
| OATP2B1 inhibitior | - | 0.8541 | 85.41% |
| OATP1B1 inhibitior | + | 0.9494 | 94.94% |
| OATP1B3 inhibitior | + | 0.9507 | 95.07% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9250 | 92.50% |
| P-glycoprotein inhibitior | - | 0.9778 | 97.78% |
| P-glycoprotein substrate | - | 0.8979 | 89.79% |
| CYP3A4 substrate | - | 0.6397 | 63.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7106 | 71.06% |
| CYP3A4 inhibition | - | 0.9581 | 95.81% |
| CYP2C9 inhibition | - | 0.6191 | 61.91% |
| CYP2C19 inhibition | - | 0.5261 | 52.61% |
| CYP2D6 inhibition | - | 0.9134 | 91.34% |
| CYP1A2 inhibition | - | 0.5395 | 53.95% |
| CYP2C8 inhibition | - | 0.8763 | 87.63% |
| CYP inhibitory promiscuity | - | 0.7437 | 74.37% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6445 | 64.45% |
| Carcinogenicity (trinary) | Non-required | 0.4067 | 40.67% |
| Eye corrosion | + | 0.7593 | 75.93% |
| Eye irritation | + | 0.9577 | 95.77% |
| Skin irritation | + | 0.5820 | 58.20% |
| Skin corrosion | + | 0.5432 | 54.32% |
| Ames mutagenesis | + | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5937 | 59.37% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5675 | 56.75% |
| skin sensitisation | - | 0.5891 | 58.91% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.8447 | 84.47% |
| Nephrotoxicity | - | 0.8156 | 81.56% |
| Acute Oral Toxicity (c) | III | 0.7845 | 78.45% |
| Estrogen receptor binding | - | 0.6719 | 67.19% |
| Androgen receptor binding | - | 0.8779 | 87.79% |
| Thyroid receptor binding | - | 0.7552 | 75.52% |
| Glucocorticoid receptor binding | - | 0.6844 | 68.44% |
| Aromatase binding | - | 0.7471 | 74.71% |
| PPAR gamma | - | 0.7858 | 78.58% |
| Honey bee toxicity | - | 0.8646 | 86.46% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.6475 | 64.75% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.84% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.36% | 97.09% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.62% | 90.24% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.26% | 89.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.13% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.09% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163192412 |
| LOTUS | LTS0114828 |
| wikiData | Q105181885 |