1,1,3,3-Tetrabromo-2-heptanone
| Internal ID | fb19dd3d-cf50-4412-b7cc-57e08373926e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha-haloketones |
| IUPAC Name | 1,1,3,3-tetrabromoheptan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H10Br4O/c1-2-3-4-7(10,11)5(12)6(8)9/h6H,2-4H2,1H3 |
| InChI Key | YZLMJUDSGWUSTD-UHFFFAOYSA-N |
| Popularity | 20 references in papers |
| Molecular Formula | C7H10Br4O |
| Molecular Weight | 429.77 g/mol |
| Exact Mass | 429.74242 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.35 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| Heptan-2-one, 1,1,3,3-tetrabromo- |
| 1,1,3,3-tetrabromoheptan-2-one |
| 1,1,3,3-Tetrabromo-2-heptanone |
| DTXSID90203386 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9907 | 99.07% |
| Caco-2 | + | 0.6005 | 60.05% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5195 | 51.95% |
| OATP2B1 inhibitior | - | 0.8522 | 85.22% |
| OATP1B1 inhibitior | + | 0.8619 | 86.19% |
| OATP1B3 inhibitior | + | 0.9496 | 94.96% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8636 | 86.36% |
| P-glycoprotein inhibitior | - | 0.9688 | 96.88% |
| P-glycoprotein substrate | - | 0.9293 | 92.93% |
| CYP3A4 substrate | - | 0.6542 | 65.42% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.7739 | 77.39% |
| CYP3A4 inhibition | - | 0.9571 | 95.71% |
| CYP2C9 inhibition | - | 0.8647 | 86.47% |
| CYP2C19 inhibition | - | 0.8139 | 81.39% |
| CYP2D6 inhibition | - | 0.9277 | 92.77% |
| CYP1A2 inhibition | + | 0.6801 | 68.01% |
| CYP2C8 inhibition | - | 0.9748 | 97.48% |
| CYP inhibitory promiscuity | - | 0.8256 | 82.56% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5069 | 50.69% |
| Carcinogenicity (trinary) | Non-required | 0.6572 | 65.72% |
| Eye corrosion | + | 0.9867 | 98.67% |
| Eye irritation | + | 0.8728 | 87.28% |
| Skin irritation | + | 0.6926 | 69.26% |
| Skin corrosion | - | 0.6153 | 61.53% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7814 | 78.14% |
| Micronuclear | - | 0.9326 | 93.26% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | + | 0.8395 | 83.95% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6887 | 68.87% |
| Acute Oral Toxicity (c) | III | 0.7423 | 74.23% |
| Estrogen receptor binding | - | 0.7748 | 77.48% |
| Androgen receptor binding | - | 0.5757 | 57.57% |
| Thyroid receptor binding | - | 0.7444 | 74.44% |
| Glucocorticoid receptor binding | - | 0.7972 | 79.72% |
| Aromatase binding | - | 0.8899 | 88.99% |
| PPAR gamma | - | 0.7950 | 79.50% |
| Honey bee toxicity | - | 0.9895 | 98.95% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.7297 | 72.97% |
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 | 95.75% | 85.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.52% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.34% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.18% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.61% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.24% | 97.29% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.77% | 89.34% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.15% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.90% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.55% | 93.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.68% | 96.95% |
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 | 185778 |
| LOTUS | LTS0111812 |
| wikiData | Q83076762 |