2-Bromo-3-(1,1-dibromopentyl)oxirane
| Internal ID | 31bd565d-e7cf-46fb-b368-a31544c55276 |
| Taxonomy | Organoheterocyclic compounds > Epoxides |
| IUPAC Name | 2-bromo-3-(1,1-dibromopentyl)oxirane |
| SMILES (Canonical) | CCCCC(C1C(O1)Br)(Br)Br |
| SMILES (Isomeric) | CCCCC(C1C(O1)Br)(Br)Br |
| InChI | InChI=1S/C7H11Br3O/c1-2-3-4-7(9,10)5-6(8)11-5/h5-6H,2-4H2,1H3 |
| InChI Key | KNBWKACANPXXPL-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 | 4.10 |
| 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 | + | 0.9849 | 98.49% |
| Caco-2 | + | 0.7585 | 75.85% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.4819 | 48.19% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.8871 | 88.71% |
| OATP1B3 inhibitior | + | 0.9487 | 94.87% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9493 | 94.93% |
| P-glycoprotein inhibitior | - | 0.9578 | 95.78% |
| P-glycoprotein substrate | - | 0.9080 | 90.80% |
| CYP3A4 substrate | - | 0.6445 | 64.45% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7906 | 79.06% |
| CYP3A4 inhibition | - | 0.8492 | 84.92% |
| CYP2C9 inhibition | - | 0.5728 | 57.28% |
| CYP2C19 inhibition | + | 0.5623 | 56.23% |
| CYP2D6 inhibition | - | 0.8723 | 87.23% |
| CYP1A2 inhibition | + | 0.5344 | 53.44% |
| CYP2C8 inhibition | - | 0.8729 | 87.29% |
| CYP inhibitory promiscuity | - | 0.6344 | 63.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6564 | 65.64% |
| Carcinogenicity (trinary) | Non-required | 0.4643 | 46.43% |
| Eye corrosion | + | 0.5987 | 59.87% |
| Eye irritation | + | 0.7523 | 75.23% |
| Skin irritation | - | 0.5401 | 54.01% |
| Skin corrosion | - | 0.9071 | 90.71% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7692 | 76.92% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5449 | 54.49% |
| skin sensitisation | + | 0.5503 | 55.03% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.7497 | 74.97% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6415 | 64.15% |
| Acute Oral Toxicity (c) | III | 0.6293 | 62.93% |
| Estrogen receptor binding | - | 0.7680 | 76.80% |
| Androgen receptor binding | - | 0.6921 | 69.21% |
| Thyroid receptor binding | - | 0.6533 | 65.33% |
| Glucocorticoid receptor binding | - | 0.7226 | 72.26% |
| Aromatase binding | - | 0.8962 | 89.62% |
| PPAR gamma | - | 0.5737 | 57.37% |
| Honey bee toxicity | - | 0.9754 | 97.54% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8231 | 82.31% |
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 | 93.24% | 97.25% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 88.27% | 85.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.93% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.15% | 98.95% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 84.71% | 87.16% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.62% | 94.73% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.76% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.29% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.84% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73836582 |
| LOTUS | LTS0120856 |
| wikiData | Q105143312 |