(E)-6-((2-amino-4,5-dimethylphenyl)imino)dihydropyrimidine-2,4,5(3H)-trione
| Internal ID | 18a0ad09-c868-4cc7-a3c8-c49422f4d009 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Xylenes > o-Xylenes |
| IUPAC Name | 6-(2-amino-4,5-dimethylphenyl)imino-1,3-diazinane-2,4,5-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H12N4O3/c1-5-3-7(13)8(4-6(5)2)14-10-9(17)11(18)16-12(19)15-10/h3-4H,13H2,1-2H3,(H2,14,15,16,18,19) |
| InChI Key | YTTLBEKULJETJA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H12N4O3 |
| Molecular Weight | 260.25 g/mol |
| Exact Mass | 260.09094026 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.32 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 6-(2-amino-4,5-dimethylphenyl)imino-1,3-diazinane-2,4,5-trione |
| RefChem:70028 |
| CHEBI:218524 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9610 | 96.10% |
| Caco-2 | + | 0.5965 | 59.65% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.5977 | 59.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9321 | 93.21% |
| OATP1B3 inhibitior | + | 0.9467 | 94.67% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6961 | 69.61% |
| P-glycoprotein inhibitior | - | 0.9161 | 91.61% |
| P-glycoprotein substrate | - | 0.8854 | 88.54% |
| CYP3A4 substrate | - | 0.6024 | 60.24% |
| CYP2C9 substrate | + | 0.5892 | 58.92% |
| CYP2D6 substrate | - | 0.7997 | 79.97% |
| CYP3A4 inhibition | - | 0.9795 | 97.95% |
| CYP2C9 inhibition | - | 0.9338 | 93.38% |
| CYP2C19 inhibition | - | 0.8345 | 83.45% |
| CYP2D6 inhibition | - | 0.9582 | 95.82% |
| CYP1A2 inhibition | - | 0.6949 | 69.49% |
| CYP2C8 inhibition | - | 0.9380 | 93.80% |
| CYP inhibitory promiscuity | - | 0.9545 | 95.45% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.6363 | 63.63% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9427 | 94.27% |
| Skin irritation | - | 0.7949 | 79.49% |
| Skin corrosion | - | 0.9553 | 95.53% |
| Ames mutagenesis | + | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4938 | 49.38% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.8000 | 80.00% |
| skin sensitisation | - | 0.8902 | 89.02% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5714 | 57.14% |
| Acute Oral Toxicity (c) | III | 0.5658 | 56.58% |
| Estrogen receptor binding | - | 0.5272 | 52.72% |
| Androgen receptor binding | + | 0.6452 | 64.52% |
| Thyroid receptor binding | + | 0.5350 | 53.50% |
| Glucocorticoid receptor binding | + | 0.6741 | 67.41% |
| Aromatase binding | + | 0.6821 | 68.21% |
| PPAR gamma | - | 0.5072 | 50.72% |
| Honey bee toxicity | - | 0.7763 | 77.63% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.8701 | 87.01% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.72% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.79% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.32% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.29% | 89.63% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 89.51% | 93.18% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.24% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.01% | 94.73% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.42% | 93.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.45% | 90.71% |
| CHEMBL1913 | P09619 | Platelet-derived growth factor receptor beta | 80.79% | 95.70% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139591352 |
| LOTUS | LTS0249534 |
| wikiData | Q104202068 |