(1R)-1-bromo-1,3,3-trichloropropan-2-one
| Internal ID | c1a03c9e-48ed-476f-882e-e37ecf6ea892 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha-haloketones > Alpha-chloroketones |
| IUPAC Name | (1R)-1-bromo-1,3,3-trichloropropan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C3H2BrCl3O/c4-2(5)1(8)3(6)7/h2-3H/t2-/m0/s1 |
| InChI Key | IJVAPODNWOMMSL-REOHCLBHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C3H2BrCl3O |
| Molecular Weight | 240.31 g/mol |
| Exact Mass | 237.83546 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.32 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | - | 0.5432 | 54.32% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6333 | 63.33% |
| OATP2B1 inhibitior | - | 0.8660 | 86.60% |
| OATP1B1 inhibitior | + | 0.9525 | 95.25% |
| OATP1B3 inhibitior | + | 0.9592 | 95.92% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9290 | 92.90% |
| P-glycoprotein inhibitior | - | 0.9779 | 97.79% |
| P-glycoprotein substrate | - | 0.9935 | 99.35% |
| CYP3A4 substrate | - | 0.7247 | 72.47% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.7940 | 79.40% |
| CYP3A4 inhibition | - | 0.9588 | 95.88% |
| CYP2C9 inhibition | - | 0.9051 | 90.51% |
| CYP2C19 inhibition | - | 0.6855 | 68.55% |
| CYP2D6 inhibition | - | 0.9401 | 94.01% |
| CYP1A2 inhibition | - | 0.5084 | 50.84% |
| CYP2C8 inhibition | - | 0.9911 | 99.11% |
| CYP inhibitory promiscuity | - | 0.8801 | 88.01% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.7453 | 74.53% |
| Carcinogenicity (trinary) | Non-required | 0.6360 | 63.60% |
| Eye corrosion | + | 1.0000 | 100.00% |
| Eye irritation | + | 0.9747 | 97.47% |
| Skin irritation | + | 0.8955 | 89.55% |
| Skin corrosion | + | 0.9688 | 96.88% |
| Ames mutagenesis | + | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7782 | 77.82% |
| Micronuclear | - | 0.5026 | 50.26% |
| Hepatotoxicity | + | 0.8625 | 86.25% |
| skin sensitisation | + | 0.7255 | 72.55% |
| Respiratory toxicity | - | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.7158 | 71.58% |
| Acute Oral Toxicity (c) | II | 0.7179 | 71.79% |
| Estrogen receptor binding | - | 0.6316 | 63.16% |
| Androgen receptor binding | - | 0.8974 | 89.74% |
| Thyroid receptor binding | - | 0.6792 | 67.92% |
| Glucocorticoid receptor binding | - | 0.7743 | 77.43% |
| Aromatase binding | - | 0.8934 | 89.34% |
| PPAR gamma | - | 0.7192 | 71.92% |
| Honey bee toxicity | - | 0.4883 | 48.83% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.6382 | 63.82% |
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 |
|---|---|---|---|---|
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.83% | 85.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.40% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.03% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162902263 |
| LOTUS | LTS0172352 |
| wikiData | Q105114160 |