4-Methoxy-4-(4-methoxyphenyl)-1-methyl-5-sulfanylideneimidazolidin-2-one
| Internal ID | a94f984c-fa42-430f-ab56-6115a0fb8c22 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzylethers |
| IUPAC Name | 4-methoxy-4-(4-methoxyphenyl)-1-methyl-5-sulfanylideneimidazolidin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H14N2O3S/c1-14-10(18)12(17-3,13-11(14)15)8-4-6-9(16-2)7-5-8/h4-7H,1-3H3,(H,13,15) |
| InChI Key | TZCNULZJPUIESU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H14N2O3S |
| Molecular Weight | 266.32 g/mol |
| Exact Mass | 266.07251349 g/mol |
| Topological Polar Surface Area (TPSA) | 82.90 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.48 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9296 | 92.96% |
| Caco-2 | + | 0.8169 | 81.69% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6457 | 64.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9411 | 94.11% |
| OATP1B3 inhibitior | + | 0.9435 | 94.35% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8419 | 84.19% |
| BSEP inhibitior | - | 0.7872 | 78.72% |
| P-glycoprotein inhibitior | - | 0.8991 | 89.91% |
| P-glycoprotein substrate | - | 0.8200 | 82.00% |
| CYP3A4 substrate | - | 0.5107 | 51.07% |
| CYP2C9 substrate | - | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.8077 | 80.77% |
| CYP3A4 inhibition | + | 0.6237 | 62.37% |
| CYP2C9 inhibition | + | 0.6340 | 63.40% |
| CYP2C19 inhibition | + | 0.6468 | 64.68% |
| CYP2D6 inhibition | - | 0.9333 | 93.33% |
| CYP1A2 inhibition | + | 0.6430 | 64.30% |
| CYP2C8 inhibition | - | 0.9511 | 95.11% |
| CYP inhibitory promiscuity | + | 0.5833 | 58.33% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6067 | 60.67% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.9553 | 95.53% |
| Skin irritation | - | 0.7784 | 77.84% |
| Skin corrosion | - | 0.9319 | 93.19% |
| Ames mutagenesis | + | 0.5230 | 52.30% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3718 | 37.18% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.6304 | 63.04% |
| skin sensitisation | - | 0.8769 | 87.69% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6945 | 69.45% |
| Acute Oral Toxicity (c) | III | 0.5733 | 57.33% |
| Estrogen receptor binding | + | 0.8534 | 85.34% |
| Androgen receptor binding | + | 0.7349 | 73.49% |
| Thyroid receptor binding | + | 0.7814 | 78.14% |
| Glucocorticoid receptor binding | + | 0.5889 | 58.89% |
| Aromatase binding | + | 0.7578 | 75.78% |
| PPAR gamma | + | 0.6523 | 65.23% |
| Honey bee toxicity | - | 0.9383 | 93.83% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.6718 | 67.18% |
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 | 95.94% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.91% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.91% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 90.53% | 93.67% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.52% | 93.99% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.49% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.34% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.26% | 93.40% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.80% | 91.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.60% | 98.59% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.18% | 94.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.27% | 93.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.61% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.16% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15226183 |
| LOTUS | LTS0200311 |
| wikiData | Q105267991 |