1,3,3-Tribromoheptan-2-one
| Internal ID | a5eb3d1a-4844-4006-af8e-fc5a2d1793e8 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha-haloketones |
| IUPAC Name | 1,3,3-tribromoheptan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H11Br3O/c1-2-3-4-7(9,10)6(11)5-8/h2-5H2,1H3 |
| InChI Key | OVWMQEIGPZGSQD-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C7H11Br3O |
| Molecular Weight | 350.87 g/mol |
| Exact Mass | 349.83395 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.63 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| 54899-96-6 |
| 1,3,3-tribromo-2-heptanone |
| DTXSID40617914 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9913 | 99.13% |
| Caco-2 | + | 0.8508 | 85.08% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6918 | 69.18% |
| OATP2B1 inhibitior | - | 0.8502 | 85.02% |
| OATP1B1 inhibitior | + | 0.8706 | 87.06% |
| OATP1B3 inhibitior | + | 0.9476 | 94.76% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8907 | 89.07% |
| P-glycoprotein inhibitior | - | 0.9793 | 97.93% |
| P-glycoprotein substrate | - | 0.9322 | 93.22% |
| CYP3A4 substrate | - | 0.6801 | 68.01% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.7739 | 77.39% |
| CYP3A4 inhibition | - | 0.9476 | 94.76% |
| CYP2C9 inhibition | - | 0.8344 | 83.44% |
| CYP2C19 inhibition | - | 0.8543 | 85.43% |
| CYP2D6 inhibition | - | 0.9159 | 91.59% |
| CYP1A2 inhibition | + | 0.7558 | 75.58% |
| CYP2C8 inhibition | - | 0.9653 | 96.53% |
| CYP inhibitory promiscuity | - | 0.8637 | 86.37% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5011 | 50.11% |
| Carcinogenicity (trinary) | Non-required | 0.6912 | 69.12% |
| Eye corrosion | + | 0.9774 | 97.74% |
| Eye irritation | + | 0.9537 | 95.37% |
| Skin irritation | + | 0.5793 | 57.93% |
| Skin corrosion | - | 0.5614 | 56.14% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7296 | 72.96% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6322 | 63.22% |
| skin sensitisation | + | 0.7875 | 78.75% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6326 | 63.26% |
| Acute Oral Toxicity (c) | III | 0.7530 | 75.30% |
| Estrogen receptor binding | - | 0.9312 | 93.12% |
| Androgen receptor binding | - | 0.6869 | 68.69% |
| Thyroid receptor binding | - | 0.8278 | 82.78% |
| Glucocorticoid receptor binding | - | 0.8821 | 88.21% |
| Aromatase binding | - | 0.8982 | 89.82% |
| PPAR gamma | - | 0.8342 | 83.42% |
| Honey bee toxicity | - | 0.9919 | 99.19% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5368 | 53.68% |
| Fish aquatic toxicity | + | 0.8967 | 89.67% |
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 | 95.84% | 85.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.15% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.60% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.59% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.40% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21774997 |
| LOTUS | LTS0036817 |
| wikiData | Q82520335 |