(1S,5R)-5-bromo-2-[(1S)-2-bromo-1-chloroethyl]-4,4-dimethylcyclohex-2-en-1-ol
| Internal ID | e5a26bb4-399c-46c6-930b-953e9c2c1b03 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | (1S,5R)-5-bromo-2-[(1S)-2-bromo-1-chloroethyl]-4,4-dimethylcyclohex-2-en-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H15Br2ClO/c1-10(2)4-6(7(13)5-11)8(14)3-9(10)12/h4,7-9,14H,3,5H2,1-2H3/t7-,8+,9-/m1/s1 |
| InChI Key | LDCWMHKUXSPDGS-HRDYMLBCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H15Br2ClO |
| Molecular Weight | 346.48 g/mol |
| Exact Mass | 345.91577 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.47 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1S,5R)-5-bromo-2-[(1S)-2-bromo-1-chloroethyl]-4,4-dimethylcyclohex-2-en-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/1s5r-5-bromo-2-1s-2-bromo-1-chloroethyl-44-dimethylcyclohex-2-en-1-ol.jpg "2D Structure of (1S,5R)-5-bromo-2-[(1S)-2-bromo-1-chloroethyl]-4,4-dimethylcyclohex-2-en-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9940 | 99.40% |
| Caco-2 | + | 0.6895 | 68.95% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6512 | 65.12% |
| OATP2B1 inhibitior | - | 0.8513 | 85.13% |
| OATP1B1 inhibitior | + | 0.9464 | 94.64% |
| OATP1B3 inhibitior | + | 0.9470 | 94.70% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8964 | 89.64% |
| P-glycoprotein inhibitior | - | 0.9387 | 93.87% |
| P-glycoprotein substrate | - | 0.8665 | 86.65% |
| CYP3A4 substrate | - | 0.5067 | 50.67% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.7555 | 75.55% |
| CYP3A4 inhibition | - | 0.7445 | 74.45% |
| CYP2C9 inhibition | - | 0.5948 | 59.48% |
| CYP2C19 inhibition | - | 0.5510 | 55.10% |
| CYP2D6 inhibition | - | 0.8650 | 86.50% |
| CYP1A2 inhibition | - | 0.8537 | 85.37% |
| CYP2C8 inhibition | - | 0.9462 | 94.62% |
| CYP inhibitory promiscuity | - | 0.6367 | 63.67% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6419 | 64.19% |
| Carcinogenicity (trinary) | Non-required | 0.6622 | 66.22% |
| Eye corrosion | - | 0.9340 | 93.40% |
| Eye irritation | + | 0.6144 | 61.44% |
| Skin irritation | + | 0.5202 | 52.02% |
| Skin corrosion | - | 0.7013 | 70.13% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3832 | 38.32% |
| Micronuclear | - | 0.8541 | 85.41% |
| Hepatotoxicity | + | 0.8125 | 81.25% |
| skin sensitisation | + | 0.6611 | 66.11% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.7714 | 77.14% |
| Estrogen receptor binding | - | 0.7183 | 71.83% |
| Androgen receptor binding | - | 0.7224 | 72.24% |
| Thyroid receptor binding | - | 0.5832 | 58.32% |
| Glucocorticoid receptor binding | - | 0.6013 | 60.13% |
| Aromatase binding | - | 0.8655 | 86.55% |
| PPAR gamma | - | 0.6154 | 61.54% |
| Honey bee toxicity | - | 0.8439 | 84.39% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5047 | 50.47% |
| Fish aquatic toxicity | + | 0.9680 | 96.80% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.66% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.40% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.78% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.40% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.23% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.12% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.65% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.06% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
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| PubChem | 162933889 |
| LOTUS | LTS0072016 |
| wikiData | Q105150168 |