2-amino-1,5-dihydropteridine-4,6-dione
| Internal ID | b1794037-dce6-45ef-b2d2-41d63c2a2163 |
| Taxonomy | Organoheterocyclic compounds > Pteridines and derivatives > Pterins and derivatives |
| IUPAC Name | 2-amino-1,5-dihydropteridine-4,6-dione |
| SMILES (Canonical) | C1=NC2=C(C(=O)N=C(N2)N)NC1=O |
| SMILES (Isomeric) | C1=NC2=C(C(=O)N=C(N2)N)NC1=O |
| InChI | InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13) |
| InChI Key | VURKRJGMSKJIQX-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C6H5N5O2 |
| Molecular Weight | 179.14 g/mol |
| Exact Mass | 179.04432442 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | -2.10 |
| Atomic LogP (AlogP) | -1.41 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9899 | 98.99% |
| Caco-2 | - | 0.9184 | 91.84% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4723 | 47.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9762 | 97.62% |
| OATP1B3 inhibitior | + | 0.9517 | 95.17% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8388 | 83.88% |
| P-glycoprotein inhibitior | - | 0.9834 | 98.34% |
| P-glycoprotein substrate | - | 0.8239 | 82.39% |
| CYP3A4 substrate | - | 0.6703 | 67.03% |
| CYP2C9 substrate | - | 0.6144 | 61.44% |
| CYP2D6 substrate | - | 0.8817 | 88.17% |
| CYP3A4 inhibition | - | 0.9521 | 95.21% |
| CYP2C9 inhibition | - | 0.9228 | 92.28% |
| CYP2C19 inhibition | - | 0.8511 | 85.11% |
| CYP2D6 inhibition | - | 0.9499 | 94.99% |
| CYP1A2 inhibition | - | 0.8961 | 89.61% |
| CYP2C8 inhibition | - | 0.9614 | 96.14% |
| CYP inhibitory promiscuity | - | 0.9820 | 98.20% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8323 | 83.23% |
| Carcinogenicity (trinary) | Non-required | 0.6417 | 64.17% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.6822 | 68.22% |
| Skin irritation | - | 0.7210 | 72.10% |
| Skin corrosion | - | 0.9725 | 97.25% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7064 | 70.64% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6980 | 69.80% |
| skin sensitisation | - | 0.9319 | 93.19% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.7398 | 73.98% |
| Acute Oral Toxicity (c) | III | 0.6671 | 66.71% |
| Estrogen receptor binding | - | 0.7005 | 70.05% |
| Androgen receptor binding | - | 0.7832 | 78.32% |
| Thyroid receptor binding | + | 0.5332 | 53.32% |
| Glucocorticoid receptor binding | - | 0.6902 | 69.02% |
| Aromatase binding | + | 0.6242 | 62.42% |
| PPAR gamma | - | 0.6023 | 60.23% |
| Honey bee toxicity | - | 0.9187 | 91.87% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.8034 | 80.34% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1947 | P10828 | Thyroid hormone receptor beta-1 |
35.5 nM |
Potency |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.87% | 83.82% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 91.05% | 95.72% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.96% | 94.75% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.20% | 89.34% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 88.87% | 85.30% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.94% | 98.59% |
| CHEMBL4070 | P19784 | Casein kinase II alpha (prime) | 86.75% | 91.67% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.08% | 94.42% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.03% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.38% | 99.23% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 83.06% | 93.24% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.55% | 93.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.31% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.29% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.04% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.00% | 98.75% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.96% | 95.56% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 80.08% | 95.48% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 8397 |
| LOTUS | LTS0130288 |
| wikiData | Q415862 |