(5R)-5-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-5-methylfuran-2-one
| Internal ID | c59ee7a5-975d-447c-9138-bbb822454f9b |
| Taxonomy | Organohalogen compounds > Alkyl halides > Cyclohexyl halides |
| IUPAC Name | (5R)-5-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-5-methylfuran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H16BrClO2/c1-11(14)5-3-8(7-9(11)13)12(2)6-4-10(15)16-12/h4,6,8-9H,3,5,7H2,1-2H3/t8-,9-,11-,12-/m0/s1 |
| InChI Key | ASFOVSPTTGYDMB-QSFUFRPTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H16BrClO2 |
| Molecular Weight | 307.61 g/mol |
| Exact Mass | 306.00222 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.42 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (5R)-5-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-5-methylfuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/5r-5-1s3s4s-3-bromo-4-chloro-4-methylcyclohexyl-5-methylfuran-2-one.jpg "2D Structure of (5R)-5-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-5-methylfuran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6948 | 69.48% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6330 | 63.30% |
| OATP2B1 inhibitior | - | 0.8553 | 85.53% |
| OATP1B1 inhibitior | + | 0.9117 | 91.17% |
| OATP1B3 inhibitior | + | 0.9316 | 93.16% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8785 | 87.85% |
| P-glycoprotein inhibitior | - | 0.9400 | 94.00% |
| P-glycoprotein substrate | - | 0.9059 | 90.59% |
| CYP3A4 substrate | + | 0.6344 | 63.44% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8865 | 88.65% |
| CYP3A4 inhibition | - | 0.8346 | 83.46% |
| CYP2C9 inhibition | - | 0.7682 | 76.82% |
| CYP2C19 inhibition | - | 0.6767 | 67.67% |
| CYP2D6 inhibition | - | 0.9079 | 90.79% |
| CYP1A2 inhibition | - | 0.7523 | 75.23% |
| CYP2C8 inhibition | - | 0.7625 | 76.25% |
| CYP inhibitory promiscuity | - | 0.7692 | 76.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7636 | 76.36% |
| Carcinogenicity (trinary) | Non-required | 0.4260 | 42.60% |
| Eye corrosion | - | 0.9341 | 93.41% |
| Eye irritation | - | 0.9743 | 97.43% |
| Skin irritation | - | 0.6240 | 62.40% |
| Skin corrosion | - | 0.9054 | 90.54% |
| Ames mutagenesis | - | 0.7470 | 74.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4793 | 47.93% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.6524 | 65.24% |
| skin sensitisation | - | 0.6045 | 60.45% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.7573 | 75.73% |
| Acute Oral Toxicity (c) | III | 0.5588 | 55.88% |
| Estrogen receptor binding | - | 0.4873 | 48.73% |
| Androgen receptor binding | - | 0.6979 | 69.79% |
| Thyroid receptor binding | - | 0.5256 | 52.56% |
| Glucocorticoid receptor binding | + | 0.5772 | 57.72% |
| Aromatase binding | - | 0.6511 | 65.11% |
| PPAR gamma | - | 0.7341 | 73.41% |
| Honey bee toxicity | - | 0.7661 | 76.61% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9968 | 99.68% |
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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.59% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.59% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.05% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.31% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.10% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.49% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.60% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.12% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.76% | 96.43% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 83.41% | 91.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.00% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.99% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.63% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.20% | 97.14% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.37% | 92.88% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.28% | 94.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.37% | 89.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.00% | 95.38% |
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 | 162977827 |
| LOTUS | LTS0072018 |
| wikiData | Q104917794 |