Pyrimido(5,4-e)-as-triazine-5,7(6H,8H)-dione, 6,8-dimethyl-3-hydroxy-
| Internal ID | 2b4fd970-4782-42a2-b359-c00088d3f726 |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Pyrimidones |
| IUPAC Name | 6,8-dimethyl-2H-pyrimido[5,4-e][1,2,4]triazine-3,5,7-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H7N5O3/c1-11-4-3(8-6(14)10-9-4)5(13)12(2)7(11)15/h1-2H3,(H,8,10,14) |
| InChI Key | LTCRXRJDVYDZJL-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C7H7N5O3 |
| Molecular Weight | 209.16 g/mol |
| Exact Mass | 209.05488910 g/mol |
| Topological Polar Surface Area (TPSA) | 94.40 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -2.28 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 18969-83-0 |
| Pyrimido(5,4-e)-as-triazine-5,7(6H,8H)-dione, 6,8-dimethyl-3-hydroxy- |
| 3-Fervenulone |
| 6,8-Dimethyl-3-hydroxypyrimido(5,4-e)-as-triazine-5,7(6H,8H)-dione |
| DTXSID10172383 |
| Pyrimido(5,4-e)-1,2,4-triazine-3,5,7(6H)-trione, 2,8-dihydro-6,8-dimethyl- (9CI)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9871 | 98.71% |
| Caco-2 | - | 0.7381 | 73.81% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8489 | 84.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9588 | 95.88% |
| OATP1B3 inhibitior | + | 0.9444 | 94.44% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8569 | 85.69% |
| BSEP inhibitior | - | 0.9301 | 93.01% |
| P-glycoprotein inhibitior | - | 0.9279 | 92.79% |
| P-glycoprotein substrate | - | 0.8995 | 89.95% |
| CYP3A4 substrate | - | 0.5429 | 54.29% |
| CYP2C9 substrate | - | 0.6667 | 66.67% |
| CYP2D6 substrate | - | 0.8746 | 87.46% |
| CYP3A4 inhibition | - | 0.8489 | 84.89% |
| CYP2C9 inhibition | - | 0.8735 | 87.35% |
| CYP2C19 inhibition | - | 0.8817 | 88.17% |
| CYP2D6 inhibition | - | 0.9717 | 97.17% |
| CYP1A2 inhibition | - | 0.5551 | 55.51% |
| CYP2C8 inhibition | - | 0.9860 | 98.60% |
| CYP inhibitory promiscuity | - | 0.9733 | 97.33% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6509 | 65.09% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9578 | 95.78% |
| Skin irritation | - | 0.8384 | 83.84% |
| Skin corrosion | - | 0.9606 | 96.06% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5760 | 57.60% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.9279 | 92.79% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.7265 | 72.65% |
| Acute Oral Toxicity (c) | III | 0.6511 | 65.11% |
| Estrogen receptor binding | - | 0.8372 | 83.72% |
| Androgen receptor binding | - | 0.8094 | 80.94% |
| Thyroid receptor binding | - | 0.4900 | 49.00% |
| Glucocorticoid receptor binding | - | 0.7764 | 77.64% |
| Aromatase binding | - | 0.5339 | 53.39% |
| PPAR gamma | - | 0.9027 | 90.27% |
| Honey bee toxicity | - | 0.9517 | 95.17% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.5431 | 54.31% |
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 |
|---|---|---|---|---|
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.52% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.00% | 96.09% |
| CHEMBL251 | P29274 | Adenosine A2a receptor | 90.11% | 94.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.95% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.86% | 99.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.81% | 98.59% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.34% | 94.42% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.50% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.01% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.57% | 94.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.84% | 93.03% |
| CHEMBL2424504 | P29375 | Lysine-specific demethylase 5A | 80.99% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 205911 |
| LOTUS | LTS0189201 |
| wikiData | Q83042482 |