2-(1-Hydroxyethyl)-2-methyl-1,3-dihydroquinazolin-4-one
| Internal ID | d3bc545f-4d5d-48ac-a63c-67bf0ebab7ca |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | 2-(1-hydroxyethyl)-2-methyl-1,3-dihydroquinazolin-4-one |
| SMILES (Canonical) | CC(C1(NC2=CC=CC=C2C(=O)N1)C)O |
| SMILES (Isomeric) | CC(C1(NC2=CC=CC=C2C(=O)N1)C)O |
| InChI | InChI=1S/C11H14N2O2/c1-7(14)11(2)12-9-6-4-3-5-8(9)10(15)13-11/h3-7,12,14H,1-2H3,(H,13,15) |
| InChI Key | YEMXDMCTTAKDIF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H14N2O2 |
| Molecular Weight | 206.24 g/mol |
| Exact Mass | 206.105527694 g/mol |
| Topological Polar Surface Area (TPSA) | 61.40 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.94 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9623 | 96.23% |
| Caco-2 | + | 0.8499 | 84.99% |
| Blood Brain Barrier | + | 0.6879 | 68.79% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6532 | 65.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9221 | 92.21% |
| OATP1B3 inhibitior | + | 0.9531 | 95.31% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9320 | 93.20% |
| P-glycoprotein inhibitior | - | 0.9725 | 97.25% |
| P-glycoprotein substrate | - | 0.8553 | 85.53% |
| CYP3A4 substrate | - | 0.5563 | 55.63% |
| CYP2C9 substrate | + | 0.6099 | 60.99% |
| CYP2D6 substrate | - | 0.8754 | 87.54% |
| CYP3A4 inhibition | - | 0.8681 | 86.81% |
| CYP2C9 inhibition | - | 0.6219 | 62.19% |
| CYP2C19 inhibition | - | 0.5233 | 52.33% |
| CYP2D6 inhibition | - | 0.8649 | 86.49% |
| CYP1A2 inhibition | + | 0.6445 | 64.45% |
| CYP2C8 inhibition | - | 0.9804 | 98.04% |
| CYP inhibitory promiscuity | - | 0.8131 | 81.31% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6811 | 68.11% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9169 | 91.69% |
| Skin irritation | - | 0.8256 | 82.56% |
| Skin corrosion | - | 0.9631 | 96.31% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8127 | 81.27% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6426 | 64.26% |
| skin sensitisation | - | 0.8820 | 88.20% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6779 | 67.79% |
| Acute Oral Toxicity (c) | III | 0.6024 | 60.24% |
| Estrogen receptor binding | - | 0.7064 | 70.64% |
| Androgen receptor binding | - | 0.5561 | 55.61% |
| Thyroid receptor binding | - | 0.5726 | 57.26% |
| Glucocorticoid receptor binding | - | 0.7631 | 76.31% |
| Aromatase binding | - | 0.7025 | 70.25% |
| PPAR gamma | - | 0.6931 | 69.31% |
| Honey bee toxicity | - | 0.9168 | 91.68% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.8986 | 89.86% |
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 | 98.04% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.94% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.23% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.72% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.31% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.25% | 82.69% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.92% | 93.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.16% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.37% | 98.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.65% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.14% | 99.23% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.49% | 94.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73079923 |
| LOTUS | LTS0064329 |
| wikiData | Q104201617 |