1,2-dimethylquinazolin-4(1H)-one
| Internal ID | 07fcf98d-a293-4eb3-bfe2-edec9d01eb80 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | 1,2-dimethylquinazolin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H10N2O/c1-7-11-10(13)8-5-3-4-6-9(8)12(7)2/h3-6H,1-2H3 |
| InChI Key | LKKQHIJMWGQCSO-UHFFFAOYSA-N |
| Popularity | 34 references in papers |
| Molecular Formula | C10H10N2O |
| Molecular Weight | 174.20 g/mol |
| Exact Mass | 174.079312947 g/mol |
| Topological Polar Surface Area (TPSA) | 32.70 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.24 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 7471-65-0 |
| 1,2-dimethylquinazolin-4-one |
| glomerin |
| DTXSID40322450 |
| NSC401263 |
| 4(1H)-quinazolinone, 1,2-dimethyl- |
| NSC 401263 |
| NSC-401263 |
| 1,2-dimethyl-1,4-dihydroquinazolin-4-one |
| InChI=1/C10H10N2O/c1-7-11-10(13)8-5-3-4-6-9(8)12(7)2/h3-6H,1-2H |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | + | 0.8028 | 80.28% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.7671 | 76.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9670 | 96.70% |
| OATP1B3 inhibitior | + | 0.9545 | 95.45% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7569 | 75.69% |
| BSEP inhibitior | - | 0.8118 | 81.18% |
| P-glycoprotein inhibitior | - | 0.9727 | 97.27% |
| P-glycoprotein substrate | - | 0.9385 | 93.85% |
| CYP3A4 substrate | - | 0.5050 | 50.50% |
| CYP2C9 substrate | + | 0.5641 | 56.41% |
| CYP2D6 substrate | - | 0.9009 | 90.09% |
| CYP3A4 inhibition | - | 0.9093 | 90.93% |
| CYP2C9 inhibition | - | 0.9198 | 91.98% |
| CYP2C19 inhibition | - | 0.9637 | 96.37% |
| CYP2D6 inhibition | - | 0.9604 | 96.04% |
| CYP1A2 inhibition | + | 0.5103 | 51.03% |
| CYP2C8 inhibition | - | 0.9673 | 96.73% |
| CYP inhibitory promiscuity | - | 0.7952 | 79.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5876 | 58.76% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | + | 0.8161 | 81.61% |
| Skin irritation | - | 0.8095 | 80.95% |
| Skin corrosion | - | 0.9625 | 96.25% |
| Ames mutagenesis | + | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7055 | 70.55% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.7823 | 78.23% |
| skin sensitisation | - | 0.9074 | 90.74% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6232 | 62.32% |
| Acute Oral Toxicity (c) | II | 0.7294 | 72.94% |
| Estrogen receptor binding | - | 0.9138 | 91.38% |
| Androgen receptor binding | - | 0.6147 | 61.47% |
| Thyroid receptor binding | - | 0.6072 | 60.72% |
| Glucocorticoid receptor binding | - | 0.8319 | 83.19% |
| Aromatase binding | - | 0.6661 | 66.61% |
| PPAR gamma | - | 0.8420 | 84.20% |
| Honey bee toxicity | - | 0.9801 | 98.01% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7834 | 78.34% |
| Fish aquatic toxicity | - | 0.6881 | 68.81% |
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 | 97.45% | 95.56% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 94.05% | 93.65% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.30% | 98.95% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 92.32% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.73% | 99.23% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 86.80% | 85.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.60% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.48% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.90% | 94.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.09% | 92.97% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 83.68% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.67% | 94.73% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 82.81% | 96.25% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.23% | 93.10% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.03% | 89.63% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.89% | 96.67% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.73% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 344388 |
| LOTUS | LTS0199940 |
| wikiData | Q82081021 |