2-Ethyl-1-methylquinazolin-4(1h)-one
| Internal ID | 51f34617-5040-4f72-a6f0-9576bdc656a0 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | 2-ethyl-1-methylquinazolin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H12N2O/c1-3-10-12-11(14)8-6-4-5-7-9(8)13(10)2/h4-7H,3H2,1-2H3 |
| InChI Key | YFMKCGZMNQAWBR-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C11H12N2O |
| Molecular Weight | 188.23 g/mol |
| Exact Mass | 188.094963011 g/mol |
| Topological Polar Surface Area (TPSA) | 32.70 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.50 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 10553-04-5 |
| NSC120542 |
| DTXSID30298094 |
| NSC-120542 |
| 2-ethyl-1-methyl-1,4-dihydroquinazolin-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.8338 | 83.38% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6815 | 68.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9363 | 93.63% |
| OATP1B3 inhibitior | + | 0.9495 | 94.95% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.5319 | 53.19% |
| BSEP inhibitior | - | 0.8033 | 80.33% |
| P-glycoprotein inhibitior | - | 0.9744 | 97.44% |
| P-glycoprotein substrate | - | 0.9101 | 91.01% |
| CYP3A4 substrate | - | 0.5400 | 54.00% |
| CYP2C9 substrate | - | 0.5859 | 58.59% |
| CYP2D6 substrate | - | 0.8847 | 88.47% |
| CYP3A4 inhibition | - | 0.8531 | 85.31% |
| CYP2C9 inhibition | - | 0.6659 | 66.59% |
| CYP2C19 inhibition | - | 0.8719 | 87.19% |
| CYP2D6 inhibition | - | 0.9330 | 93.30% |
| CYP1A2 inhibition | + | 0.6346 | 63.46% |
| CYP2C8 inhibition | - | 0.9072 | 90.72% |
| CYP inhibitory promiscuity | - | 0.6135 | 61.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6388 | 63.88% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.6211 | 62.11% |
| Skin irritation | - | 0.8111 | 81.11% |
| Skin corrosion | - | 0.9492 | 94.92% |
| Ames mutagenesis | + | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7111 | 71.11% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.8788 | 87.88% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.5653 | 56.53% |
| Acute Oral Toxicity (c) | II | 0.6270 | 62.70% |
| Estrogen receptor binding | - | 0.8332 | 83.32% |
| Androgen receptor binding | - | 0.5890 | 58.90% |
| Thyroid receptor binding | - | 0.6155 | 61.55% |
| Glucocorticoid receptor binding | - | 0.8531 | 85.31% |
| Aromatase binding | - | 0.6812 | 68.12% |
| PPAR gamma | - | 0.7659 | 76.59% |
| Honey bee toxicity | - | 0.9724 | 97.24% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.5224 | 52.24% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.33% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.84% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.42% | 98.59% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.56% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.00% | 99.23% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.77% | 93.65% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.33% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.15% | 85.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.96% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.97% | 94.00% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 83.22% | 100.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.00% | 96.67% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.97% | 90.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.14% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.36% | 94.75% |
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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| PubChem | 274483 |
| LOTUS | LTS0058205 |
| wikiData | Q82039699 |