(4R,6S)-6-bromo-1-[(1S)-2-bromo-1-chloroethyl]-4-chloro-5,5-dimethylcyclohexene
| Internal ID | 1bb5b92f-f1c4-481d-878e-836555c6f446 |
| Taxonomy | Organohalogen compounds > Organochlorides |
| IUPAC Name | (4R,6S)-6-bromo-1-[(1S)-2-bromo-1-chloroethyl]-4-chloro-5,5-dimethylcyclohexene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H14Br2Cl2/c1-10(2)8(14)4-3-6(9(10)12)7(13)5-11/h3,7-9H,4-5H2,1-2H3/t7-,8-,9-/m1/s1 |
| InChI Key | KLDHSFADDPCRTJ-IWSPIJDZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H14Br2Cl2 |
| Molecular Weight | 364.93 g/mol |
| Exact Mass | 363.88188 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.72 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (4R,6S)-6-bromo-1-[(1S)-2-bromo-1-chloroethyl]-4-chloro-5,5-dimethylcyclohexene](https://plantaedb.com/storage/docs/compounds/2023/11/4r6s-6-bromo-1-1s-2-bromo-1-chloroethyl-4-chloro-55-dimethylcyclohexene.jpg "2D Structure of (4R,6S)-6-bromo-1-[(1S)-2-bromo-1-chloroethyl]-4-chloro-5,5-dimethylcyclohexene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | + | 0.6006 | 60.06% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4991 | 49.91% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.9133 | 91.33% |
| OATP1B3 inhibitior | + | 0.9082 | 90.82% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.7384 | 73.84% |
| P-glycoprotein inhibitior | - | 0.9271 | 92.71% |
| P-glycoprotein substrate | - | 0.8372 | 83.72% |
| CYP3A4 substrate | - | 0.5389 | 53.89% |
| CYP2C9 substrate | - | 0.5957 | 59.57% |
| CYP2D6 substrate | - | 0.7825 | 78.25% |
| CYP3A4 inhibition | - | 0.8279 | 82.79% |
| CYP2C9 inhibition | - | 0.6152 | 61.52% |
| CYP2C19 inhibition | - | 0.5598 | 55.98% |
| CYP2D6 inhibition | - | 0.8812 | 88.12% |
| CYP1A2 inhibition | - | 0.7077 | 70.77% |
| CYP2C8 inhibition | - | 0.8894 | 88.94% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5352 | 53.52% |
| Carcinogenicity (trinary) | Non-required | 0.6225 | 62.25% |
| Eye corrosion | - | 0.5988 | 59.88% |
| Eye irritation | + | 0.7689 | 76.89% |
| Skin irritation | + | 0.5746 | 57.46% |
| Skin corrosion | + | 0.5500 | 55.00% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6608 | 66.08% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.7431 | 74.31% |
| skin sensitisation | + | 0.7440 | 74.40% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.7539 | 75.39% |
| Nephrotoxicity | + | 0.6453 | 64.53% |
| Acute Oral Toxicity (c) | III | 0.6100 | 61.00% |
| Estrogen receptor binding | - | 0.5619 | 56.19% |
| Androgen receptor binding | - | 0.6679 | 66.79% |
| Thyroid receptor binding | - | 0.6467 | 64.67% |
| Glucocorticoid receptor binding | - | 0.6329 | 63.29% |
| Aromatase binding | - | 0.7910 | 79.10% |
| PPAR gamma | - | 0.5853 | 58.53% |
| Honey bee toxicity | - | 0.5986 | 59.86% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 95.48% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.62% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.87% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.74% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.38% | 94.45% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.99% | 86.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.31% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.81% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
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| PubChem | 162844563 |
| LOTUS | LTS0149996 |
| wikiData | Q105142546 |