2-(3-Bromo-2,2,5-trimethylcyclopentyl)-5-methylphenol
| Internal ID | 50f83c4d-750b-475b-8cd4-a864780c591a |
| Taxonomy | Benzenoids > Phenols > Cresols > Meta cresols |
| IUPAC Name | 2-(3-bromo-2,2,5-trimethylcyclopentyl)-5-methylphenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H21BrO/c1-9-5-6-11(12(17)7-9)14-10(2)8-13(16)15(14,3)4/h5-7,10,13-14,17H,8H2,1-4H3 |
| InChI Key | MHWOCCKVFMTBKE-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H21BrO |
| Molecular Weight | 297.23 g/mol |
| Exact Mass | 296.07758 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.61 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | + | 0.6869 | 68.69% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7011 | 70.11% |
| OATP2B1 inhibitior | - | 0.8624 | 86.24% |
| OATP1B1 inhibitior | + | 0.9358 | 93.58% |
| OATP1B3 inhibitior | + | 0.9493 | 94.93% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9389 | 93.89% |
| P-glycoprotein inhibitior | - | 0.9465 | 94.65% |
| P-glycoprotein substrate | - | 0.8677 | 86.77% |
| CYP3A4 substrate | + | 0.5764 | 57.64% |
| CYP2C9 substrate | + | 0.5981 | 59.81% |
| CYP2D6 substrate | + | 0.3466 | 34.66% |
| CYP3A4 inhibition | - | 0.7314 | 73.14% |
| CYP2C9 inhibition | + | 0.5570 | 55.70% |
| CYP2C19 inhibition | - | 0.6678 | 66.78% |
| CYP2D6 inhibition | - | 0.8837 | 88.37% |
| CYP1A2 inhibition | + | 0.6268 | 62.68% |
| CYP2C8 inhibition | - | 0.7937 | 79.37% |
| CYP inhibitory promiscuity | - | 0.5227 | 52.27% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6333 | 63.33% |
| Carcinogenicity (trinary) | Non-required | 0.4896 | 48.96% |
| Eye corrosion | - | 0.8097 | 80.97% |
| Eye irritation | - | 0.9480 | 94.80% |
| Skin irritation | + | 0.5485 | 54.85% |
| Skin corrosion | - | 0.6456 | 64.56% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3944 | 39.44% |
| Micronuclear | - | 0.8441 | 84.41% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | + | 0.5705 | 57.05% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7832 | 78.32% |
| Acute Oral Toxicity (c) | III | 0.6644 | 66.44% |
| Estrogen receptor binding | - | 0.6506 | 65.06% |
| Androgen receptor binding | + | 0.6347 | 63.47% |
| Thyroid receptor binding | + | 0.5983 | 59.83% |
| Glucocorticoid receptor binding | - | 0.7777 | 77.77% |
| Aromatase binding | - | 0.8478 | 84.78% |
| PPAR gamma | + | 0.5549 | 55.49% |
| Honey bee toxicity | - | 0.9311 | 93.11% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.7411 | 74.11% |
| Fish aquatic toxicity | + | 0.9964 | 99.64% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.98% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.84% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.23% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.97% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.69% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.43% | 93.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.31% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.09% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.11% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.24% | 97.09% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 81.07% | 96.12% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.76% | 93.40% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.71% | 90.71% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.03% | 90.93% |
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 | 74051730 |
| LOTUS | LTS0064517 |
| wikiData | Q105164315 |