4-Bromo-5-methyl-2-(4,5,5-trimethylcyclopenten-1-yl)phenol
| Internal ID | c9534ed9-ab13-4c2e-8d36-abd99b53c821 |
| Taxonomy | Benzenoids > Phenols > Cresols > Meta cresols |
| IUPAC Name | 4-bromo-5-methyl-2-(4,5,5-trimethylcyclopenten-1-yl)phenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H19BrO/c1-9-7-14(17)11(8-13(9)16)12-6-5-10(2)15(12,3)4/h6-8,10,17H,5H2,1-4H3 |
| InChI Key | QFKMNMWMWJGMHZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H19BrO |
| Molecular Weight | 295.21 g/mol |
| Exact Mass | 294.06193 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.91 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.8727 | 87.27% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6264 | 62.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9281 | 92.81% |
| OATP1B3 inhibitior | + | 0.9371 | 93.71% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7582 | 75.82% |
| P-glycoprotein inhibitior | - | 0.9422 | 94.22% |
| P-glycoprotein substrate | - | 0.8350 | 83.50% |
| CYP3A4 substrate | - | 0.5396 | 53.96% |
| CYP2C9 substrate | - | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.7171 | 71.71% |
| CYP3A4 inhibition | - | 0.5888 | 58.88% |
| CYP2C9 inhibition | + | 0.6820 | 68.20% |
| CYP2C19 inhibition | + | 0.5614 | 56.14% |
| CYP2D6 inhibition | - | 0.8924 | 89.24% |
| CYP1A2 inhibition | + | 0.5873 | 58.73% |
| CYP2C8 inhibition | - | 0.6561 | 65.61% |
| CYP inhibitory promiscuity | + | 0.7779 | 77.79% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6661 | 66.61% |
| Carcinogenicity (trinary) | Non-required | 0.4919 | 49.19% |
| Eye corrosion | - | 0.9336 | 93.36% |
| Eye irritation | + | 0.5457 | 54.57% |
| Skin irritation | + | 0.5082 | 50.82% |
| Skin corrosion | - | 0.7369 | 73.69% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4614 | 46.14% |
| Micronuclear | - | 0.8241 | 82.41% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | + | 0.5850 | 58.50% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8226 | 82.26% |
| Acute Oral Toxicity (c) | III | 0.7307 | 73.07% |
| Estrogen receptor binding | - | 0.4768 | 47.68% |
| Androgen receptor binding | - | 0.6963 | 69.63% |
| Thyroid receptor binding | + | 0.6050 | 60.50% |
| Glucocorticoid receptor binding | - | 0.5258 | 52.58% |
| Aromatase binding | - | 0.6056 | 60.56% |
| PPAR gamma | + | 0.5324 | 53.24% |
| Honey bee toxicity | - | 0.9403 | 94.03% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.82% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.92% | 93.40% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 93.99% | 90.24% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.92% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.26% | 98.95% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.20% | 89.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.77% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.08% | 90.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.04% | 91.49% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.78% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.67% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.15% | 94.75% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.21% | 90.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11300891 |
| LOTUS | LTS0183360 |
| wikiData | Q105219614 |