2-(3,6-Dibromo-2,5-dichloro-6-methylheptan-2-yl)oxirane
| Internal ID | b99809d4-b878-4e66-945c-4b787289d6d7 |
| Taxonomy | Organoheterocyclic compounds > Epoxides |
| IUPAC Name | 2-(3,6-dibromo-2,5-dichloro-6-methylheptan-2-yl)oxirane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H16Br2Cl2O/c1-9(2,12)7(13)4-6(11)10(3,14)8-5-15-8/h6-8H,4-5H2,1-3H3 |
| InChI Key | HGUFNQRFLLYYNW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H16Br2Cl2O |
| Molecular Weight | 382.94 g/mol |
| Exact Mass | 381.89245 g/mol |
| Topological Polar Surface Area (TPSA) | 12.50 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.32 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | - | 0.5767 | 57.67% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4827 | 48.27% |
| OATP2B1 inhibitior | - | 0.8599 | 85.99% |
| OATP1B1 inhibitior | + | 0.9329 | 93.29% |
| OATP1B3 inhibitior | + | 0.9456 | 94.56% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7904 | 79.04% |
| P-glycoprotein inhibitior | - | 0.9204 | 92.04% |
| P-glycoprotein substrate | - | 0.7911 | 79.11% |
| CYP3A4 substrate | - | 0.5285 | 52.85% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.7667 | 76.67% |
| CYP3A4 inhibition | - | 0.9707 | 97.07% |
| CYP2C9 inhibition | - | 0.6615 | 66.15% |
| CYP2C19 inhibition | + | 0.5262 | 52.62% |
| CYP2D6 inhibition | - | 0.8895 | 88.95% |
| CYP1A2 inhibition | - | 0.5876 | 58.76% |
| CYP2C8 inhibition | - | 0.9323 | 93.23% |
| CYP inhibitory promiscuity | - | 0.7739 | 77.39% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5138 | 51.38% |
| Carcinogenicity (trinary) | Non-required | 0.5576 | 55.76% |
| Eye corrosion | + | 0.6449 | 64.49% |
| Eye irritation | - | 0.6596 | 65.96% |
| Skin irritation | + | 0.5462 | 54.62% |
| Skin corrosion | - | 0.8180 | 81.80% |
| Ames mutagenesis | + | 0.6922 | 69.22% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6575 | 65.75% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6556 | 65.56% |
| skin sensitisation | + | 0.5732 | 57.32% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6411 | 64.11% |
| Acute Oral Toxicity (c) | III | 0.7153 | 71.53% |
| Estrogen receptor binding | + | 0.6171 | 61.71% |
| Androgen receptor binding | - | 0.7506 | 75.06% |
| Thyroid receptor binding | - | 0.5395 | 53.95% |
| Glucocorticoid receptor binding | - | 0.4763 | 47.63% |
| Aromatase binding | - | 0.6794 | 67.94% |
| PPAR gamma | - | 0.5880 | 58.80% |
| Honey bee toxicity | - | 0.7648 | 76.48% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.6873 | 68.73% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.91% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.66% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.62% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.40% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.96% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.52% | 91.49% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.37% | 100.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.00% | 89.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.63% | 97.14% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 81.40% | 95.34% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.19% | 83.82% |
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 | 23427002 |
| LOTUS | LTS0104374 |
| wikiData | Q105027969 |