Npc204998
| Internal ID | f1d9a3b6-ad02-4c28-a318-b7a838bb6fe1 |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Pyrimidones > Barbituric acid derivatives |
| IUPAC Name | 5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H12N2O5/c1-22-10-4-2-9(3-5-10)13-7-6-11(23-13)8-12-14(19)17-16(21)18-15(12)20/h2-8H,1H3,(H2,17,18,19,20,21) |
| InChI Key | UOURPSZIXKPGMH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H12N2O5 |
| Molecular Weight | 312.28 g/mol |
| Exact Mass | 312.07462149 g/mol |
| Topological Polar Surface Area (TPSA) | 97.60 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.70 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| Npc204998 |
| 301312-49-2 |
| 5-{[5-(4-methoxyphenyl)furan-2-yl]methylidene}-1,3-diazinane-2,4,6-trione |
| 5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione |
| 5-[5-(4-Methoxy-phenyl)-furan-2-ylmethylene]-pyrimidine-2,4,6-trione |
| 5-((5-(4-methoxyphenyl)furan-2-yl)methylene)pyrimidine-2,4,6(1H,3H,5H)-trione |
| STK867216 |
| AKOS000627941 |
| UPCMLD0ENAT0503-9688:001 |
| ST50077365 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9797 | 97.97% |
| Caco-2 | + | 0.6659 | 66.59% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6121 | 61.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9325 | 93.25% |
| OATP1B3 inhibitior | + | 0.9467 | 94.67% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.5835 | 58.35% |
| P-glycoprotein inhibitior | - | 0.6956 | 69.56% |
| P-glycoprotein substrate | - | 0.8930 | 89.30% |
| CYP3A4 substrate | + | 0.5645 | 56.45% |
| CYP2C9 substrate | - | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.8525 | 85.25% |
| CYP3A4 inhibition | + | 0.7694 | 76.94% |
| CYP2C9 inhibition | - | 0.5462 | 54.62% |
| CYP2C19 inhibition | + | 0.5369 | 53.69% |
| CYP2D6 inhibition | - | 0.8507 | 85.07% |
| CYP1A2 inhibition | + | 0.6158 | 61.58% |
| CYP2C8 inhibition | - | 0.6641 | 66.41% |
| CYP inhibitory promiscuity | + | 0.7678 | 76.78% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5171 | 51.71% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9417 | 94.17% |
| Skin irritation | - | 0.8499 | 84.99% |
| Skin corrosion | - | 0.9520 | 95.20% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7868 | 78.68% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6179 | 61.79% |
| skin sensitisation | - | 0.9082 | 90.82% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5409 | 54.09% |
| Acute Oral Toxicity (c) | III | 0.5870 | 58.70% |
| Estrogen receptor binding | + | 0.7684 | 76.84% |
| Androgen receptor binding | + | 0.8375 | 83.75% |
| Thyroid receptor binding | + | 0.5318 | 53.18% |
| Glucocorticoid receptor binding | + | 0.6520 | 65.20% |
| Aromatase binding | - | 0.4939 | 49.39% |
| PPAR gamma | + | 0.6930 | 69.30% |
| Honey bee toxicity | - | 0.8120 | 81.20% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8156 | 81.56% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.32% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.70% | 94.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 96.46% | 85.30% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.80% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.35% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.14% | 85.14% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 92.59% | 93.31% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 92.22% | 81.11% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 91.09% | 88.84% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 89.89% | 83.57% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.85% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.96% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.01% | 86.33% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.05% | 92.88% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 86.68% | 95.53% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 85.82% | 80.96% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 82.24% | 95.12% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.05% | 91.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.06% | 91.07% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.92% | 95.50% |
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