(5S)-5-methyl-3-[2-(2,4,6-tribromo-3-methoxyphenyl)ethyl]-1,3-oxazolidine
| Internal ID | 33e052c1-f57f-40ac-bc2b-f93fcd87de92 |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | (5S)-5-methyl-3-[2-(2,4,6-tribromo-3-methoxyphenyl)ethyl]-1,3-oxazolidine |
| SMILES (Canonical) | CC1CN(CO1)CCC2=C(C(=C(C=C2Br)Br)OC)Br |
| SMILES (Isomeric) | C[C@H]1CN(CO1)CCC2=C(C(=C(C=C2Br)Br)OC)Br |
| InChI | InChI=1S/C13H16Br3NO2/c1-8-6-17(7-19-8)4-3-9-10(14)5-11(15)13(18-2)12(9)16/h5,8H,3-4,6-7H2,1-2H3/t8-/m0/s1 |
| InChI Key | UEECQEYUPKNHKT-QMMMGPOBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H16Br3NO2 |
| Molecular Weight | 457.98 g/mol |
| Exact Mass | 456.87107 g/mol |
| Topological Polar Surface Area (TPSA) | 21.70 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.20 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (5S)-5-methyl-3-[2-(2,4,6-tribromo-3-methoxyphenyl)ethyl]-1,3-oxazolidine](https://plantaedb.com/storage/docs/compounds/2023/11/5s-5-methyl-3-2-246-tribromo-3-methoxyphenylethyl-13-oxazolidine.jpg "2D Structure of (5S)-5-methyl-3-[2-(2,4,6-tribromo-3-methoxyphenyl)ethyl]-1,3-oxazolidine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9880 | 98.80% |
| Caco-2 | + | 0.8449 | 84.49% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.6644 | 66.44% |
| OATP2B1 inhibitior | - | 0.8536 | 85.36% |
| OATP1B1 inhibitior | + | 0.9126 | 91.26% |
| OATP1B3 inhibitior | + | 0.9442 | 94.42% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.6833 | 68.33% |
| P-glycoprotein inhibitior | - | 0.9037 | 90.37% |
| P-glycoprotein substrate | - | 0.6468 | 64.68% |
| CYP3A4 substrate | + | 0.5426 | 54.26% |
| CYP2C9 substrate | - | 0.7890 | 78.90% |
| CYP2D6 substrate | + | 0.3701 | 37.01% |
| CYP3A4 inhibition | - | 0.7819 | 78.19% |
| CYP2C9 inhibition | - | 0.7581 | 75.81% |
| CYP2C19 inhibition | + | 0.6467 | 64.67% |
| CYP2D6 inhibition | + | 0.6080 | 60.80% |
| CYP1A2 inhibition | + | 0.6880 | 68.80% |
| CYP2C8 inhibition | - | 0.8459 | 84.59% |
| CYP inhibitory promiscuity | + | 0.6056 | 60.56% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8871 | 88.71% |
| Carcinogenicity (trinary) | Non-required | 0.5752 | 57.52% |
| Eye corrosion | - | 0.9810 | 98.10% |
| Eye irritation | - | 0.9048 | 90.48% |
| Skin irritation | - | 0.7765 | 77.65% |
| Skin corrosion | - | 0.8543 | 85.43% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7654 | 76.54% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7912 | 79.12% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.9836 | 98.36% |
| Acute Oral Toxicity (c) | III | 0.6008 | 60.08% |
| Estrogen receptor binding | + | 0.7524 | 75.24% |
| Androgen receptor binding | - | 0.6102 | 61.02% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6691 | 66.91% |
| Aromatase binding | + | 0.6054 | 60.54% |
| PPAR gamma | + | 0.6911 | 69.11% |
| Honey bee toxicity | - | 0.9206 | 92.06% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.3756 | 37.56% |
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 | 98.19% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.90% | 95.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.11% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.81% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.73% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.86% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.06% | 93.99% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.76% | 89.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.47% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.31% | 92.94% |
| CHEMBL240 | Q12809 | HERG | 85.22% | 89.76% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.66% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.70% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.36% | 95.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.39% | 93.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.93% | 97.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.72% | 86.92% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 80.43% | 95.34% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.35% | 96.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.02% | 98.59% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163002941 |
| LOTUS | LTS0033413 |
| wikiData | Q105270830 |