2,6-Dimethyl-4-[2-(2,4,6-tribromo-3-methoxyphenyl)ethyl]morpholin-2-ol
| Internal ID | d8adce97-3eed-4006-b5da-fa7c32532065 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenethylamines |
| IUPAC Name | 2,6-dimethyl-4-[2-(2,4,6-tribromo-3-methoxyphenyl)ethyl]morpholin-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20Br3NO3/c1-9-7-19(8-15(2,20)22-9)5-4-10-11(16)6-12(17)14(21-3)13(10)18/h6,9,20H,4-5,7-8H2,1-3H3 |
| InChI Key | HONYFJOZRBVBFA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20Br3NO3 |
| Molecular Weight | 502.00 g/mol |
| Exact Mass | 500.89728 g/mol |
| Topological Polar Surface Area (TPSA) | 41.90 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.95 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2,6-Dimethyl-4-[2-(2,4,6-tribromo-3-methoxyphenyl)ethyl]morpholin-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/26-dimethyl-4-2-246-tribromo-3-methoxyphenylethylmorpholin-2-ol.jpg "2D Structure of 2,6-Dimethyl-4-[2-(2,4,6-tribromo-3-methoxyphenyl)ethyl]morpholin-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7269 | 72.69% |
| Caco-2 | + | 0.7610 | 76.10% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.5407 | 54.07% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.9103 | 91.03% |
| OATP1B3 inhibitior | + | 0.9363 | 93.63% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.6968 | 69.68% |
| P-glycoprotein inhibitior | - | 0.7989 | 79.89% |
| P-glycoprotein substrate | - | 0.6426 | 64.26% |
| CYP3A4 substrate | + | 0.6240 | 62.40% |
| CYP2C9 substrate | - | 0.6147 | 61.47% |
| CYP2D6 substrate | + | 0.5787 | 57.87% |
| CYP3A4 inhibition | - | 0.8678 | 86.78% |
| CYP2C9 inhibition | - | 0.7404 | 74.04% |
| CYP2C19 inhibition | - | 0.6810 | 68.10% |
| CYP2D6 inhibition | + | 0.5260 | 52.60% |
| CYP1A2 inhibition | - | 0.7893 | 78.93% |
| CYP2C8 inhibition | - | 0.7297 | 72.97% |
| CYP inhibitory promiscuity | - | 0.6674 | 66.74% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8848 | 88.48% |
| Carcinogenicity (trinary) | Non-required | 0.5995 | 59.95% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.9494 | 94.94% |
| Skin irritation | - | 0.7792 | 77.92% |
| Skin corrosion | - | 0.9144 | 91.44% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8285 | 82.85% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5350 | 53.50% |
| skin sensitisation | - | 0.8229 | 82.29% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.9653 | 96.53% |
| Acute Oral Toxicity (c) | III | 0.5885 | 58.85% |
| Estrogen receptor binding | + | 0.6827 | 68.27% |
| Androgen receptor binding | + | 0.5373 | 53.73% |
| Thyroid receptor binding | + | 0.6777 | 67.77% |
| Glucocorticoid receptor binding | + | 0.6483 | 64.83% |
| Aromatase binding | + | 0.7597 | 75.97% |
| PPAR gamma | + | 0.6838 | 68.38% |
| Honey bee toxicity | - | 0.9004 | 90.04% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.6831 | 68.31% |
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 | 98.91% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.99% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.16% | 95.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.60% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.30% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.98% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.69% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.34% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.53% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.29% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.03% | 99.17% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.92% | 100.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.75% | 86.92% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.45% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.34% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.27% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.96% | 83.82% |
| CHEMBL240 | Q12809 | HERG | 80.75% | 89.76% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.26% | 97.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10345934 |
| LOTUS | LTS0131302 |
| wikiData | Q105031424 |