8-hydroxy-1H-quinazoline-2,4-dione
| Internal ID | db63956a-347e-4f54-bba7-ab68a873805f |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | 8-hydroxy-1H-quinazoline-2,4-dione |
| SMILES (Canonical) | C1=CC2=C(C(=C1)O)NC(=O)NC2=O |
| SMILES (Isomeric) | C1=CC2=C(C(=C1)O)NC(=O)NC2=O |
| InChI | InChI=1S/C8H6N2O3/c11-5-3-1-2-4-6(5)9-8(13)10-7(4)12/h1-3,11H,(H2,9,10,12,13) |
| InChI Key | UTYMQYYMPMILHE-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C8H6N2O3 |
| Molecular Weight | 178.14 g/mol |
| Exact Mass | 178.03784206 g/mol |
| Topological Polar Surface Area (TPSA) | 78.40 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | -0.08 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| 8-hydroxy-1H-quinazoline-2,4-dione |
| 2,4(1H,3H)-Quinazolinedione, 8-hydroxy- |
| SCHEMBL5332369 |
| SCHEMBL17867403 |
| 8-hydroxy-1,2,3,4-tetrahydroquinazoline-2,4-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9675 | 96.75% |
| Caco-2 | - | 0.7825 | 78.25% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6423 | 64.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9622 | 96.22% |
| OATP1B3 inhibitior | + | 0.9581 | 95.81% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9648 | 96.48% |
| P-glycoprotein inhibitior | - | 0.9852 | 98.52% |
| P-glycoprotein substrate | - | 0.9395 | 93.95% |
| CYP3A4 substrate | - | 0.6269 | 62.69% |
| CYP2C9 substrate | - | 0.6229 | 62.29% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.8973 | 89.73% |
| CYP2C9 inhibition | - | 0.8088 | 80.88% |
| CYP2C19 inhibition | - | 0.7526 | 75.26% |
| CYP2D6 inhibition | - | 0.8494 | 84.94% |
| CYP1A2 inhibition | + | 0.7740 | 77.40% |
| CYP2C8 inhibition | - | 0.9263 | 92.63% |
| CYP inhibitory promiscuity | - | 0.9698 | 96.98% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8223 | 82.23% |
| Carcinogenicity (trinary) | Non-required | 0.6765 | 67.65% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | + | 0.8623 | 86.23% |
| Skin irritation | - | 0.8821 | 88.21% |
| Skin corrosion | - | 0.9723 | 97.23% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8634 | 86.34% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.7542 | 75.42% |
| skin sensitisation | - | 0.9265 | 92.65% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5964 | 59.64% |
| Acute Oral Toxicity (c) | III | 0.6200 | 62.00% |
| Estrogen receptor binding | - | 0.7486 | 74.86% |
| Androgen receptor binding | - | 0.6852 | 68.52% |
| Thyroid receptor binding | - | 0.6904 | 69.04% |
| Glucocorticoid receptor binding | - | 0.7731 | 77.31% |
| Aromatase binding | - | 0.4897 | 48.97% |
| PPAR gamma | - | 0.5353 | 53.53% |
| Honey bee toxicity | - | 0.9616 | 96.16% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.7854 | 78.54% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 97.47% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.75% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.04% | 93.99% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.31% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.25% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.46% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.60% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.32% | 98.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.02% | 90.08% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.99% | 99.15% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.42% | 93.03% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 85.72% | 95.72% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.04% | 95.56% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 82.24% | 96.12% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.29% | 94.73% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 80.56% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10397345 |
| LOTUS | LTS0037337 |
| wikiData | Q105279184 |