5-Methoxy-5-(4-methoxyphenyl)-3-methylimidazolidine-2,4-dione
| Internal ID | 40e46ef8-d81e-48cb-91c4-ca9f78eab0f9 |
| Taxonomy | Organoheterocyclic compounds > Azolidines > Imidazolidines > Hydantoins > Phenylhydantoins |
| IUPAC Name | 5-methoxy-5-(4-methoxyphenyl)-3-methylimidazolidine-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H14N2O4/c1-14-10(15)12(18-3,13-11(14)16)8-4-6-9(17-2)7-5-8/h4-7H,1-3H3,(H,13,16) |
| InChI Key | MDPUNMGRMZRRAD-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H14N2O4 |
| Molecular Weight | 250.25 g/mol |
| Exact Mass | 250.09535693 g/mol |
| Topological Polar Surface Area (TPSA) | 67.90 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.68 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 921214-62-2 |
| DTXSID60571009 |
| RefChem:303820 |
| DTXCID60521781 |
| 5-methoxy-5-(4-methoxyphenyl)-3-methyl-2,4-imidazolidinedione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9089 | 90.89% |
| Caco-2 | + | 0.8393 | 83.93% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7013 | 70.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9449 | 94.49% |
| OATP1B3 inhibitior | + | 0.9404 | 94.04% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9169 | 91.69% |
| BSEP inhibitior | - | 0.9036 | 90.36% |
| P-glycoprotein inhibitior | - | 0.9211 | 92.11% |
| P-glycoprotein substrate | - | 0.7844 | 78.44% |
| CYP3A4 substrate | - | 0.5337 | 53.37% |
| CYP2C9 substrate | - | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.8077 | 80.77% |
| CYP3A4 inhibition | - | 0.5887 | 58.87% |
| CYP2C9 inhibition | - | 0.7754 | 77.54% |
| CYP2C19 inhibition | - | 0.7846 | 78.46% |
| CYP2D6 inhibition | - | 0.9225 | 92.25% |
| CYP1A2 inhibition | - | 0.8646 | 86.46% |
| CYP2C8 inhibition | - | 0.9636 | 96.36% |
| CYP inhibitory promiscuity | - | 0.8901 | 89.01% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6170 | 61.70% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.9550 | 95.50% |
| Skin irritation | - | 0.8046 | 80.46% |
| Skin corrosion | - | 0.9432 | 94.32% |
| Ames mutagenesis | - | 0.6670 | 66.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5067 | 50.67% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6054 | 60.54% |
| skin sensitisation | - | 0.9242 | 92.42% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6587 | 65.87% |
| Nephrotoxicity | - | 0.5846 | 58.46% |
| Acute Oral Toxicity (c) | III | 0.6836 | 68.36% |
| Estrogen receptor binding | + | 0.8253 | 82.53% |
| Androgen receptor binding | + | 0.7632 | 76.32% |
| Thyroid receptor binding | + | 0.6837 | 68.37% |
| Glucocorticoid receptor binding | - | 0.6148 | 61.48% |
| Aromatase binding | + | 0.6846 | 68.46% |
| PPAR gamma | + | 0.5872 | 58.72% |
| Honey bee toxicity | - | 0.9383 | 93.83% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.5188 | 51.88% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.22% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.79% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.77% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 95.56% | 93.99% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.04% | 93.40% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.35% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.85% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.68% | 90.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.42% | 91.11% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 82.22% | 95.53% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15287467 |
| LOTUS | LTS0248254 |
| wikiData | Q82458588 |