1,3-Dibromo-1,3-dichloroacetone
| Internal ID | 4aaddf5f-5a76-410d-a7db-934d817ce53e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha-haloketones > Alpha-chloroketones |
| IUPAC Name | 1,3-dibromo-1,3-dichloropropan-2-one |
| SMILES (Canonical) | C(C(=O)C(Cl)Br)(Cl)Br |
| SMILES (Isomeric) | C(C(=O)C(Cl)Br)(Cl)Br |
| InChI | InChI=1S/C3H2Br2Cl2O/c4-2(6)1(8)3(5)7/h2-3H |
| InChI Key | PMKHEKMZTWMVJX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C3H2Br2Cl2O |
| Molecular Weight | 284.76 g/mol |
| Exact Mass | 283.78290 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.48 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 62874-84-4 |
| SCHEMBL10968876 |
| DTXSID10344008 |
| PMKHEKMZTWMVJX-UHFFFAOYSA-N |
| 1,3-Dibromo-1,3-dichloropropanone |
| 1,3-Dibromo-1,3-dichloroacetone # |
| AKOS040758250 |
| 1,3-dibromo-1 ,3-dichloro-2-propanone |
| HY-133627 |
| CS-0128453 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | - | 0.6121 | 61.21% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6333 | 63.33% |
| OATP2B1 inhibitior | - | 0.8653 | 86.53% |
| OATP1B1 inhibitior | + | 0.9583 | 95.83% |
| OATP1B3 inhibitior | + | 0.9592 | 95.92% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9406 | 94.06% |
| P-glycoprotein inhibitior | - | 0.9741 | 97.41% |
| P-glycoprotein substrate | - | 0.9955 | 99.55% |
| CYP3A4 substrate | - | 0.7490 | 74.90% |
| 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 | - | 0.9946 | 99.46% |
| 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 | + | 0.9691 | 96.91% |
| Skin irritation | + | 0.8955 | 89.55% |
| Skin corrosion | + | 0.9688 | 96.88% |
| Ames mutagenesis | + | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7865 | 78.65% |
| Micronuclear | - | 0.5026 | 50.26% |
| Hepatotoxicity | + | 0.9500 | 95.00% |
| 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 | + | 0.6904 | 69.04% |
| Acute Oral Toxicity (c) | II | 0.7179 | 71.79% |
| Estrogen receptor binding | - | 0.6623 | 66.23% |
| Androgen receptor binding | - | 0.8884 | 88.84% |
| Thyroid receptor binding | - | 0.6070 | 60.70% |
| Glucocorticoid receptor binding | - | 0.7491 | 74.91% |
| Aromatase binding | - | 0.8707 | 87.07% |
| PPAR gamma | - | 0.7521 | 75.21% |
| Honey bee toxicity | - | 0.5511 | 55.11% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| 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 | 83.06% | 85.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.86% | 96.09% |
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| PubChem | 593860 |
| LOTUS | LTS0083299 |
| wikiData | Q82115643 |