2-heptan-3-yl-2,3-dihydro-1H-quinazolin-4-one
| Internal ID | 2a8df184-0bb8-4521-b8b7-de74c2492d70 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | 2-heptan-3-yl-2,3-dihydro-1H-quinazolin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22N2O/c1-3-5-8-11(4-2)14-16-13-10-7-6-9-12(13)15(18)17-14/h6-7,9-11,14,16H,3-5,8H2,1-2H3,(H,17,18) |
| InChI Key | YYUQLDLABXPGOV-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H22N2O |
| Molecular Weight | 246.35 g/mol |
| Exact Mass | 246.173213330 g/mol |
| Topological Polar Surface Area (TPSA) | 41.10 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.38 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| SCHEMBL16433023 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9930 | 99.30% |
| Caco-2 | + | 0.9733 | 97.33% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5816 | 58.16% |
| OATP2B1 inhibitior | - | 0.8619 | 86.19% |
| OATP1B1 inhibitior | + | 0.8755 | 87.55% |
| OATP1B3 inhibitior | + | 0.9424 | 94.24% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.8640 | 86.40% |
| P-glycoprotein inhibitior | - | 0.9179 | 91.79% |
| P-glycoprotein substrate | + | 0.5101 | 51.01% |
| CYP3A4 substrate | - | 0.5341 | 53.41% |
| CYP2C9 substrate | + | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.8803 | 88.03% |
| CYP3A4 inhibition | - | 0.9439 | 94.39% |
| CYP2C9 inhibition | - | 0.6584 | 65.84% |
| CYP2C19 inhibition | - | 0.6431 | 64.31% |
| CYP2D6 inhibition | - | 0.8589 | 85.89% |
| CYP1A2 inhibition | - | 0.5081 | 50.81% |
| CYP2C8 inhibition | - | 0.8891 | 88.91% |
| CYP inhibitory promiscuity | + | 0.5300 | 53.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6651 | 66.51% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.9515 | 95.15% |
| Skin irritation | - | 0.8077 | 80.77% |
| Skin corrosion | - | 0.9355 | 93.55% |
| Ames mutagenesis | - | 0.7537 | 75.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8305 | 83.05% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5968 | 59.68% |
| skin sensitisation | - | 0.8509 | 85.09% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.7610 | 76.10% |
| Acute Oral Toxicity (c) | III | 0.5066 | 50.66% |
| Estrogen receptor binding | + | 0.6138 | 61.38% |
| Androgen receptor binding | - | 0.4821 | 48.21% |
| Thyroid receptor binding | + | 0.6490 | 64.90% |
| Glucocorticoid receptor binding | - | 0.6865 | 68.65% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.5184 | 51.84% |
| Honey bee toxicity | - | 0.9520 | 95.20% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9137 | 91.37% |
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 | 99.41% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.86% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.74% | 82.69% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 94.07% | 93.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.74% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.00% | 95.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.42% | 98.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.65% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.93% | 94.73% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.55% | 91.81% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.17% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.81% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.88% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.03% | 97.79% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.93% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.81% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 56680071 |
| LOTUS | LTS0254224 |
| wikiData | Q105368929 |