1,3-Dibromoheptan-2-one
| Internal ID | 049e5e97-3831-4ae7-98d9-938824a969d8 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha-haloketones |
| IUPAC Name | 1,3-dibromoheptan-2-one |
| SMILES (Canonical) | CCCCC(C(=O)CBr)Br |
| SMILES (Isomeric) | CCCCC(C(=O)CBr)Br |
| InChI | InChI=1S/C7H12Br2O/c1-2-3-4-6(9)7(10)5-8/h6H,2-5H2,1H3 |
| InChI Key | YETSHVBKKHGEKV-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C7H12Br2O |
| Molecular Weight | 271.98 g/mol |
| Exact Mass | 271.92344 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.90 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| 1,3-Dibromo-2-heptanone |
| 1577-30-6 |
| SCHEMBL12646233 |
| DTXSID20617912 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.7584 | 75.84% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6312 | 63.12% |
| OATP2B1 inhibitior | - | 0.8449 | 84.49% |
| OATP1B1 inhibitior | + | 0.9119 | 91.19% |
| OATP1B3 inhibitior | + | 0.9455 | 94.55% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9264 | 92.64% |
| P-glycoprotein inhibitior | - | 0.9798 | 97.98% |
| P-glycoprotein substrate | - | 0.8792 | 87.92% |
| CYP3A4 substrate | - | 0.6438 | 64.38% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.7739 | 77.39% |
| CYP3A4 inhibition | - | 0.9652 | 96.52% |
| CYP2C9 inhibition | - | 0.8515 | 85.15% |
| CYP2C19 inhibition | - | 0.8477 | 84.77% |
| CYP2D6 inhibition | - | 0.9135 | 91.35% |
| CYP1A2 inhibition | + | 0.7696 | 76.96% |
| CYP2C8 inhibition | - | 0.9820 | 98.20% |
| CYP inhibitory promiscuity | - | 0.8575 | 85.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5089 | 50.89% |
| Carcinogenicity (trinary) | Non-required | 0.6981 | 69.81% |
| Eye corrosion | + | 0.9845 | 98.45% |
| Eye irritation | + | 0.9567 | 95.67% |
| Skin irritation | + | 0.6532 | 65.32% |
| Skin corrosion | + | 0.6531 | 65.31% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6936 | 69.36% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.7355 | 73.55% |
| skin sensitisation | + | 0.7967 | 79.67% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.6544 | 65.44% |
| Acute Oral Toxicity (c) | III | 0.7904 | 79.04% |
| Estrogen receptor binding | - | 0.9287 | 92.87% |
| Androgen receptor binding | - | 0.6405 | 64.05% |
| Thyroid receptor binding | - | 0.8586 | 85.86% |
| Glucocorticoid receptor binding | - | 0.8641 | 86.41% |
| Aromatase binding | - | 0.9197 | 91.97% |
| PPAR gamma | - | 0.8265 | 82.65% |
| Honey bee toxicity | - | 0.9854 | 98.54% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8980 | 89.80% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.58% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.79% | 96.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.10% | 85.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.68% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.65% | 92.86% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.41% | 93.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.16% | 93.31% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.40% | 97.29% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.93% | 97.25% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.06% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.93% | 91.81% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.91% | 89.63% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21774995 |
| LOTUS | LTS0193698 |
| wikiData | Q82520333 |