6-acetyl-1,3-dimethyl-2,4(1H,3H)-pteridinedione
| Internal ID | 795e024c-f6e9-4565-b88e-10418ded0ca7 |
| Taxonomy | Organoheterocyclic compounds > Pteridines and derivatives |
| IUPAC Name | 6-acetyl-1,3-dimethylpteridine-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H10N4O3/c1-5(15)6-4-11-8-7(12-6)9(16)14(3)10(17)13(8)2/h4H,1-3H3 |
| InChI Key | QGNYADYMHMVJOG-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C10H10N4O3 |
| Molecular Weight | 234.21 g/mol |
| Exact Mass | 234.07529019 g/mol |
| Topological Polar Surface Area (TPSA) | 83.50 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -0.77 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | - | 0.5711 | 57.11% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7852 | 78.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9485 | 94.85% |
| OATP1B3 inhibitior | + | 0.9511 | 95.11% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8413 | 84.13% |
| P-glycoprotein inhibitior | - | 0.9367 | 93.67% |
| P-glycoprotein substrate | - | 0.9040 | 90.40% |
| CYP3A4 substrate | + | 0.5116 | 51.16% |
| CYP2C9 substrate | - | 0.8426 | 84.26% |
| CYP2D6 substrate | - | 0.8970 | 89.70% |
| CYP3A4 inhibition | - | 0.8335 | 83.35% |
| CYP2C9 inhibition | - | 0.8155 | 81.55% |
| CYP2C19 inhibition | - | 0.9300 | 93.00% |
| CYP2D6 inhibition | - | 0.9800 | 98.00% |
| CYP1A2 inhibition | + | 0.6312 | 63.12% |
| CYP2C8 inhibition | - | 0.9580 | 95.80% |
| CYP inhibitory promiscuity | - | 0.9404 | 94.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6596 | 65.96% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9772 | 97.72% |
| Skin irritation | - | 0.8461 | 84.61% |
| Skin corrosion | - | 0.9697 | 96.97% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5115 | 51.15% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5862 | 58.62% |
| skin sensitisation | - | 0.9420 | 94.20% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5755 | 57.55% |
| Acute Oral Toxicity (c) | III | 0.5182 | 51.82% |
| Estrogen receptor binding | - | 0.8709 | 87.09% |
| Androgen receptor binding | - | 0.7576 | 75.76% |
| Thyroid receptor binding | - | 0.6632 | 66.32% |
| Glucocorticoid receptor binding | - | 0.6433 | 64.33% |
| Aromatase binding | - | 0.6836 | 68.36% |
| PPAR gamma | - | 0.8861 | 88.61% |
| Honey bee toxicity | - | 0.9631 | 96.31% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.7282 | 72.82% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.62% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.72% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.30% | 96.09% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 91.94% | 94.42% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.10% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.92% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.78% | 86.33% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.23% | 81.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.47% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.69% | 98.95% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.42% | 93.10% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.37% | 94.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 10657314 |
| LOTUS | LTS0218276 |
| wikiData | Q105220479 |