5-Methylquinazoline-2,4(1H,3H)-dione
| Internal ID | a4b638fe-4ba9-420a-9af0-f1ffe6c69969 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | 5-methyl-1H-quinazoline-2,4-dione |
| SMILES (Canonical) | CC1=C2C(=CC=C1)NC(=O)NC2=O |
| SMILES (Isomeric) | CC1=C2C(=CC=C1)NC(=O)NC2=O |
| InChI | InChI=1S/C9H8N2O2/c1-5-3-2-4-6-7(5)8(12)11-9(13)10-6/h2-4H,1H3,(H2,10,11,12,13) |
| InChI Key | OVLVVBLYTQYCCS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H8N2O2 |
| Molecular Weight | 176.17 g/mol |
| Exact Mass | 176.058577502 g/mol |
| Topological Polar Surface Area (TPSA) | 58.20 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.52 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| 52570-39-5 |
| 5-methyl-1H-quinazoline-2,4-dione |
| 5-Methylquinazoline-2,4-diol |
| SCHEMBL3125353 |
| SCHEMBL17866953 |
| AMY7740 |
| DTXSID70555653 |
| CCA57039 |
| AKOS006314134 |
| CS-0360833 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | + | 0.5775 | 57.75% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7227 | 72.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9634 | 96.34% |
| OATP1B3 inhibitior | + | 0.9559 | 95.59% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8646 | 86.46% |
| P-glycoprotein inhibitior | - | 0.9866 | 98.66% |
| P-glycoprotein substrate | - | 0.9435 | 94.35% |
| CYP3A4 substrate | - | 0.6362 | 63.62% |
| CYP2C9 substrate | - | 0.7957 | 79.57% |
| CYP2D6 substrate | - | 0.8849 | 88.49% |
| CYP3A4 inhibition | - | 0.9451 | 94.51% |
| CYP2C9 inhibition | - | 0.9194 | 91.94% |
| CYP2C19 inhibition | - | 0.9469 | 94.69% |
| CYP2D6 inhibition | - | 0.9620 | 96.20% |
| CYP1A2 inhibition | + | 0.8628 | 86.28% |
| CYP2C8 inhibition | - | 0.9347 | 93.47% |
| CYP inhibitory promiscuity | - | 0.9621 | 96.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8623 | 86.23% |
| Carcinogenicity (trinary) | Non-required | 0.5661 | 56.61% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | + | 0.8592 | 85.92% |
| Skin irritation | - | 0.9261 | 92.61% |
| Skin corrosion | - | 0.9719 | 97.19% |
| Ames mutagenesis | + | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6598 | 65.98% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | - | 0.9210 | 92.10% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.4589 | 45.89% |
| Acute Oral Toxicity (c) | III | 0.5460 | 54.60% |
| Estrogen receptor binding | - | 0.8752 | 87.52% |
| Androgen receptor binding | - | 0.7820 | 78.20% |
| Thyroid receptor binding | - | 0.7166 | 71.66% |
| Glucocorticoid receptor binding | - | 0.7451 | 74.51% |
| Aromatase binding | + | 0.5455 | 54.55% |
| PPAR gamma | - | 0.8401 | 84.01% |
| Honey bee toxicity | - | 0.9663 | 96.63% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.7720 | 77.20% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.98% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.98% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.95% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.39% | 93.03% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.98% | 94.73% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.42% | 88.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.23% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.89% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.58% | 94.75% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.55% | 93.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.07% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.50% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 14087862 |
| LOTUS | LTS0237568 |
| wikiData | Q77624760 |