9-(3-oxobutyl)-3,7-dihydropurine-6,8-dione
| Internal ID | 059575b2-fe48-44bc-bd4a-cb51a543c079 |
| Taxonomy | Organoheterocyclic compounds > Imidazopyrimidines > Purines and purine derivatives > Purinones > Hypoxanthines |
| IUPAC Name | 9-(3-oxobutyl)-3,7-dihydropurine-6,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H10N4O3/c1-5(14)2-3-13-7-6(12-9(13)16)8(15)11-4-10-7/h4H,2-3H2,1H3,(H,12,16)(H,10,11,15) |
| InChI Key | VRZUMXVEBDYPIV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H10N4O3 |
| Molecular Weight | 222.20 g/mol |
| Exact Mass | 222.07529019 g/mol |
| Topological Polar Surface Area (TPSA) | 90.90 Ų |
| XlogP | -1.80 |
| Atomic LogP (AlogP) | -0.61 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9753 | 97.53% |
| Caco-2 | - | 0.6536 | 65.36% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6391 | 63.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9386 | 93.86% |
| OATP1B3 inhibitior | + | 0.9449 | 94.49% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.9406 | 94.06% |
| P-glycoprotein inhibitior | - | 0.9658 | 96.58% |
| P-glycoprotein substrate | - | 0.6718 | 67.18% |
| CYP3A4 substrate | - | 0.5489 | 54.89% |
| CYP2C9 substrate | - | 0.8284 | 82.84% |
| CYP2D6 substrate | - | 0.8788 | 87.88% |
| CYP3A4 inhibition | - | 0.9806 | 98.06% |
| CYP2C9 inhibition | - | 0.7662 | 76.62% |
| CYP2C19 inhibition | - | 0.8135 | 81.35% |
| CYP2D6 inhibition | - | 0.9386 | 93.86% |
| CYP1A2 inhibition | - | 0.7589 | 75.89% |
| CYP2C8 inhibition | - | 0.9330 | 93.30% |
| CYP inhibitory promiscuity | - | 0.7086 | 70.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7172 | 71.72% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9538 | 95.38% |
| Skin irritation | - | 0.8039 | 80.39% |
| Skin corrosion | - | 0.9406 | 94.06% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7071 | 70.71% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8974 | 89.74% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8359 | 83.59% |
| Acute Oral Toxicity (c) | III | 0.5010 | 50.10% |
| Estrogen receptor binding | - | 0.6096 | 60.96% |
| Androgen receptor binding | - | 0.5611 | 56.11% |
| Thyroid receptor binding | - | 0.7039 | 70.39% |
| Glucocorticoid receptor binding | - | 0.6064 | 60.64% |
| Aromatase binding | - | 0.5337 | 53.37% |
| PPAR gamma | - | 0.7661 | 76.61% |
| Honey bee toxicity | - | 0.9430 | 94.30% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.5625 | 56.25% |
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 | 97.56% | 96.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 96.25% | 98.59% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.07% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.57% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.65% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.74% | 99.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.64% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.36% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.13% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.59% | 90.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.48% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.97% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.76% | 94.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 24862005 |
| LOTUS | LTS0216685 |
| wikiData | Q105292076 |