3-Bromo-1,1-dichloropropan-2-one
| Internal ID | 8ff66229-d302-41d8-8ff8-a0848417dea0 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha-haloketones > Alpha-chloroketones |
| IUPAC Name | 3-bromo-1,1-dichloropropan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C3H3BrCl2O/c4-1-2(7)3(5)6/h3H,1H2 |
| InChI Key | FIYVYLXUXMBTHU-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C3H3BrCl2O |
| Molecular Weight | 205.86 g/mol |
| Exact Mass | 203.87443 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.75 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 1578-16-1 |
| 1,1-dichloro-3-bromoacetone |
| SCHEMBL9648574 |
| DTXSID10633984 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | - | 0.6095 | 60.95% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7738 | 77.38% |
| OATP2B1 inhibitior | - | 0.8647 | 86.47% |
| OATP1B1 inhibitior | + | 0.9593 | 95.93% |
| OATP1B3 inhibitior | + | 0.9540 | 95.40% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9318 | 93.18% |
| P-glycoprotein inhibitior | - | 0.9839 | 98.39% |
| P-glycoprotein substrate | - | 0.9887 | 98.87% |
| CYP3A4 substrate | - | 0.7282 | 72.82% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.7940 | 79.40% |
| CYP3A4 inhibition | - | 0.9412 | 94.12% |
| CYP2C9 inhibition | - | 0.8594 | 85.94% |
| CYP2C19 inhibition | - | 0.5616 | 56.16% |
| CYP2D6 inhibition | - | 0.9284 | 92.84% |
| CYP1A2 inhibition | + | 0.6311 | 63.11% |
| CYP2C8 inhibition | - | 0.9920 | 99.20% |
| CYP inhibitory promiscuity | - | 0.8068 | 80.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6972 | 69.72% |
| Carcinogenicity (trinary) | Non-required | 0.6319 | 63.19% |
| Eye corrosion | + | 1.0000 | 100.00% |
| Eye irritation | + | 0.9448 | 94.48% |
| Skin irritation | + | 0.8927 | 89.27% |
| Skin corrosion | + | 0.9861 | 98.61% |
| Ames mutagenesis | + | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7675 | 76.75% |
| Micronuclear | - | 0.8026 | 80.26% |
| Hepatotoxicity | + | 0.8303 | 83.03% |
| skin sensitisation | - | 0.5704 | 57.04% |
| Respiratory toxicity | - | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.6373 | 63.73% |
| Acute Oral Toxicity (c) | II | 0.7221 | 72.21% |
| Estrogen receptor binding | - | 0.7721 | 77.21% |
| Androgen receptor binding | - | 0.8768 | 87.68% |
| Thyroid receptor binding | - | 0.8201 | 82.01% |
| Glucocorticoid receptor binding | - | 0.8090 | 80.90% |
| Aromatase binding | - | 0.8451 | 84.51% |
| PPAR gamma | - | 0.7108 | 71.08% |
| Honey bee toxicity | - | 0.7973 | 79.73% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | - | 0.7975 | 79.75% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.46% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23426729 |
| LOTUS | LTS0020376 |
| wikiData | Q82541989 |