Sodium;3,7-dihydropurin-1-ide-2,6-dione
| Internal ID | 8e526580-54f8-4c34-a95a-da7749033f9c |
| Taxonomy | Organoheterocyclic compounds > Imidazopyrimidines > Purines and purine derivatives > Xanthines |
| IUPAC Name | sodium;3,7-dihydropurin-1-ide-2,6-dione |
| SMILES (Canonical) | C1=NC2=C(N1)C(=O)[N-]C(=O)N2.[Na+] |
| SMILES (Isomeric) | C1=NC2=C(N1)C(=O)[N-]C(=O)N2.[Na+] |
| InChI | InChI=1S/C5H4N4O2.Na/c10-4-2-3(7-1-6-2)8-5(11)9-4;/h1H,(H3,6,7,8,9,10,11);/q;+1/p-1 |
| InChI Key | HKDXLLDCXWUUKY-UHFFFAOYSA-M |
| Popularity | 0 references in papers |
| Molecular Formula | C5H3N4NaO2 |
| Molecular Weight | 174.09 g/mol |
| Exact Mass | 174.01536963 g/mol |
| Topological Polar Surface Area (TPSA) | 75.80 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -4.43 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9807 | 98.07% |
| Caco-2 | - | 0.9353 | 93.53% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5323 | 53.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9364 | 93.64% |
| OATP1B3 inhibitior | + | 0.9466 | 94.66% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9191 | 91.91% |
| P-glycoprotein inhibitior | - | 0.9869 | 98.69% |
| P-glycoprotein substrate | - | 0.9156 | 91.56% |
| CYP3A4 substrate | - | 0.6282 | 62.82% |
| CYP2C9 substrate | - | 0.8018 | 80.18% |
| CYP2D6 substrate | - | 0.8587 | 85.87% |
| CYP3A4 inhibition | - | 0.9251 | 92.51% |
| CYP2C9 inhibition | - | 0.8551 | 85.51% |
| CYP2C19 inhibition | - | 0.8373 | 83.73% |
| CYP2D6 inhibition | - | 0.8932 | 89.32% |
| CYP1A2 inhibition | + | 0.5082 | 50.82% |
| CYP2C8 inhibition | - | 0.9381 | 93.81% |
| CYP inhibitory promiscuity | - | 0.9918 | 99.18% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8823 | 88.23% |
| Carcinogenicity (trinary) | Non-required | 0.6747 | 67.47% |
| Eye corrosion | - | 0.9799 | 97.99% |
| Eye irritation | + | 0.6564 | 65.64% |
| Skin irritation | - | 0.8345 | 83.45% |
| Skin corrosion | - | 0.9513 | 95.13% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6959 | 69.59% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.9048 | 90.48% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8097 | 80.97% |
| Acute Oral Toxicity (c) | III | 0.6216 | 62.16% |
| Estrogen receptor binding | - | 0.8940 | 89.40% |
| Androgen receptor binding | - | 0.6967 | 69.67% |
| Thyroid receptor binding | - | 0.6769 | 67.69% |
| Glucocorticoid receptor binding | - | 0.9155 | 91.55% |
| Aromatase binding | - | 0.5379 | 53.79% |
| PPAR gamma | - | 0.7796 | 77.96% |
| Honey bee toxicity | - | 0.9193 | 91.93% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.8433 | 84.33% |
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 |
|---|---|---|---|---|
| CHEMBL255 | P29275 | Adenosine A2b receptor | 91.08% | 98.59% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.30% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.57% | 89.34% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.89% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.76% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.16% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.46% | 94.75% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 84.49% | 93.24% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.96% | 85.14% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.94% | 94.80% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.82% | 90.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.04% | 93.40% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.02% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.91% | 94.73% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.70% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.69% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |