1,3-Dimethyl-6-propanoylpteridine-2,4-dione
| Internal ID | 8b9349b6-ab54-4131-8762-126c3c3ef72d |
| Taxonomy | Organoheterocyclic compounds > Pteridines and derivatives |
| IUPAC Name | 1,3-dimethyl-6-propanoylpteridine-2,4-dione |
| SMILES (Canonical) | CCC(=O)C1=CN=C2C(=N1)C(=O)N(C(=O)N2C)C |
| SMILES (Isomeric) | CCC(=O)C1=CN=C2C(=N1)C(=O)N(C(=O)N2C)C |
| InChI | InChI=1S/C11H12N4O3/c1-4-7(16)6-5-12-9-8(13-6)10(17)15(3)11(18)14(9)2/h5H,4H2,1-3H3 |
| InChI Key | WCVSIZMUANDKGO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H12N4O3 |
| Molecular Weight | 248.24 g/mol |
| Exact Mass | 248.09094026 g/mol |
| Topological Polar Surface Area (TPSA) | 83.50 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -0.38 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| CTK2G2780 |
| DTXSID50473200 |
| 1,3-dimethyl-6-(1-oxopropyl)-2,4(1h,3h)-pteridinedione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9935 | 99.35% |
| Caco-2 | - | 0.5575 | 55.75% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7770 | 77.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9166 | 91.66% |
| OATP1B3 inhibitior | + | 0.9473 | 94.73% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8428 | 84.28% |
| P-glycoprotein inhibitior | - | 0.9250 | 92.50% |
| P-glycoprotein substrate | - | 0.8622 | 86.22% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8849 | 88.49% |
| CYP3A4 inhibition | - | 0.8879 | 88.79% |
| CYP2C9 inhibition | - | 0.6912 | 69.12% |
| CYP2C19 inhibition | - | 0.8195 | 81.95% |
| CYP2D6 inhibition | - | 0.9735 | 97.35% |
| CYP1A2 inhibition | + | 0.6697 | 66.97% |
| CYP2C8 inhibition | - | 0.8956 | 89.56% |
| CYP inhibitory promiscuity | - | 0.8516 | 85.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6262 | 62.62% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9849 | 98.49% |
| Skin irritation | - | 0.8465 | 84.65% |
| Skin corrosion | - | 0.9619 | 96.19% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5415 | 54.15% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9246 | 92.46% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7040 | 70.40% |
| Acute Oral Toxicity (c) | III | 0.5402 | 54.02% |
| Estrogen receptor binding | - | 0.8048 | 80.48% |
| Androgen receptor binding | - | 0.7413 | 74.13% |
| Thyroid receptor binding | - | 0.5753 | 57.53% |
| Glucocorticoid receptor binding | - | 0.5056 | 50.56% |
| Aromatase binding | - | 0.5078 | 50.78% |
| PPAR gamma | - | 0.6683 | 66.83% |
| Honey bee toxicity | - | 0.9707 | 97.07% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.7909 | 79.09% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.16% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.70% | 94.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 89.53% | 94.42% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.44% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.32% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.10% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.57% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.04% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.08% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.71% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11806996 |
| LOTUS | LTS0192150 |
| wikiData | Q82302432 |