2,4,6(3H)-Pteridinetrione, 1,5-dihydro-
| Internal ID | ddf98515-f378-496a-b526-c719a2815a01 |
| Taxonomy | Organoheterocyclic compounds > Pteridines and derivatives |
| IUPAC Name | 1,5-dihydropteridine-2,4,6-trione |
| SMILES (Canonical) | C1=NC2=C(C(=O)NC(=O)N2)NC1=O |
| SMILES (Isomeric) | C1=NC2=C(C(=O)NC(=O)N2)NC1=O |
| InChI | InChI=1S/C6H4N4O3/c11-2-1-7-4-3(8-2)5(12)10-6(13)9-4/h1H,(H,8,11)(H2,7,9,10,12,13) |
| InChI Key | ICUZHLHSYKJAGS-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C6H4N4O3 |
| Molecular Weight | 180.12 g/mol |
| Exact Mass | 180.02834000 g/mol |
| Topological Polar Surface Area (TPSA) | 99.70 Ų |
| XlogP | -1.80 |
| Atomic LogP (AlogP) | -1.70 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| 2,4,6(3H)-Pteridinetrione, 1,5-dihydro- |
| 1,5-dihydropteridine-2,4,6-trione |
| 6-Hydroxylumazine |
| Pteridine-2,4,6(1H,3H,5H)-trione |
| 1,5-Dihydro-2,4,6(3H)-pteridinetrione |
| C6H4N4O3 |
| Trihydroxypteridin |
| Lumazine, 6-hydroxy- |
| 2,4,6-Pteridinetriol |
| Pteridine-2,4,6-trione |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9884 | 98.84% |
| Caco-2 | - | 0.8941 | 89.41% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5718 | 57.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9773 | 97.73% |
| OATP1B3 inhibitior | + | 0.9544 | 95.44% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8166 | 81.66% |
| P-glycoprotein inhibitior | - | 0.9867 | 98.67% |
| P-glycoprotein substrate | - | 0.9277 | 92.77% |
| CYP3A4 substrate | - | 0.6596 | 65.96% |
| CYP2C9 substrate | - | 0.6203 | 62.03% |
| CYP2D6 substrate | - | 0.8687 | 86.87% |
| CYP3A4 inhibition | - | 0.8863 | 88.63% |
| CYP2C9 inhibition | - | 0.8876 | 88.76% |
| CYP2C19 inhibition | - | 0.8961 | 89.61% |
| CYP2D6 inhibition | - | 0.9299 | 92.99% |
| CYP1A2 inhibition | + | 0.8208 | 82.08% |
| CYP2C8 inhibition | - | 0.9776 | 97.76% |
| CYP inhibitory promiscuity | - | 0.9825 | 98.25% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8723 | 87.23% |
| Carcinogenicity (trinary) | Non-required | 0.7065 | 70.65% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | + | 0.5584 | 55.84% |
| Skin irritation | - | 0.8447 | 84.47% |
| Skin corrosion | - | 0.9692 | 96.92% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7039 | 70.39% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.7052 | 70.52% |
| skin sensitisation | - | 0.9315 | 93.15% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.7373 | 73.73% |
| Acute Oral Toxicity (c) | III | 0.6341 | 63.41% |
| Estrogen receptor binding | - | 0.8267 | 82.67% |
| Androgen receptor binding | - | 0.7498 | 74.98% |
| Thyroid receptor binding | - | 0.5702 | 57.02% |
| Glucocorticoid receptor binding | - | 0.8133 | 81.33% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.6165 | 61.65% |
| Honey bee toxicity | - | 0.8644 | 86.44% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.7603 | 76.03% |
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 |
|---|---|---|---|---|
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 97.84% | 95.72% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 94.58% | 98.59% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.55% | 83.82% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.94% | 89.34% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.18% | 94.75% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 91.15% | 93.24% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.00% | 94.80% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.27% | 88.56% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.62% | 95.56% |
| CHEMBL3553 | P29597 | Tyrosine-protein kinase TYK2 | 83.05% | 97.09% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 82.92% | 88.84% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.90% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.44% | 99.23% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.36% | 93.40% |
| CHEMBL2424504 | P29375 | Lysine-specific demethylase 5A | 81.94% | 99.23% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 81.27% | 95.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.81% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.75% | 98.75% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.64% | 93.10% |
| CHEMBL4070 | P19784 | Casein kinase II alpha (prime) | 80.36% | 91.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.02% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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