6-propionylpteridine-2,4(1H,3H)-dione
| Internal ID | 66635faf-4bbd-4e4b-a530-c335a913e8e0 |
| Taxonomy | Organoheterocyclic compounds > Pteridines and derivatives |
| IUPAC Name | 6-propanoyl-1H-pteridine-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H8N4O3/c1-2-5(14)4-3-10-7-6(11-4)8(15)13-9(16)12-7/h3H,2H2,1H3,(H2,10,12,13,15,16) |
| InChI Key | HEYJGDLJGAFHKU-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C9H8N4O3 |
| Molecular Weight | 220.18 g/mol |
| Exact Mass | 220.05964013 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | -0.40 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 2,4(1H,3H)-pteridinedione, 6-(1-oxopropyl)- |
| InChI=1/C9H8N4O3/c1-2-5(14)4-3-10-7-6(11-4)8(15)13-9(16)12-7/h3H,2H2,1H3,(H2,10,12,13,15,16 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | - | 0.7473 | 74.73% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6421 | 64.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9210 | 92.10% |
| OATP1B3 inhibitior | + | 0.9501 | 95.01% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8251 | 82.51% |
| P-glycoprotein inhibitior | - | 0.9853 | 98.53% |
| P-glycoprotein substrate | - | 0.8003 | 80.03% |
| CYP3A4 substrate | - | 0.6014 | 60.14% |
| CYP2C9 substrate | - | 0.8284 | 82.84% |
| CYP2D6 substrate | - | 0.8700 | 87.00% |
| CYP3A4 inhibition | - | 0.9013 | 90.13% |
| CYP2C9 inhibition | - | 0.7360 | 73.60% |
| CYP2C19 inhibition | - | 0.7597 | 75.97% |
| CYP2D6 inhibition | - | 0.9311 | 93.11% |
| CYP1A2 inhibition | + | 0.8091 | 80.91% |
| CYP2C8 inhibition | - | 0.8843 | 88.43% |
| CYP inhibitory promiscuity | - | 0.8872 | 88.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8623 | 86.23% |
| Carcinogenicity (trinary) | Non-required | 0.6502 | 65.02% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.7539 | 75.39% |
| Skin irritation | - | 0.8628 | 86.28% |
| Skin corrosion | - | 0.9600 | 96.00% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6718 | 67.18% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.9177 | 91.77% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5400 | 54.00% |
| Acute Oral Toxicity (c) | III | 0.6455 | 64.55% |
| Estrogen receptor binding | - | 0.8087 | 80.87% |
| Androgen receptor binding | - | 0.7805 | 78.05% |
| Thyroid receptor binding | - | 0.6955 | 69.55% |
| Glucocorticoid receptor binding | - | 0.7118 | 71.18% |
| Aromatase binding | - | 0.5274 | 52.74% |
| PPAR gamma | - | 0.7152 | 71.52% |
| Honey bee toxicity | - | 0.9744 | 97.44% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.8905 | 89.05% |
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 | 94.67% | 95.72% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.27% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.99% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.28% | 94.75% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.22% | 98.59% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.20% | 90.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.04% | 89.34% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.02% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.81% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.03% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.96% | 94.45% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.85% | 93.10% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.11% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.67% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.20% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 639142 |
| LOTUS | LTS0074871 |
| wikiData | Q105027137 |