3-(2-Hydroxyphenyl)quinazolin-4(3H)-one
| Internal ID | ed04088c-5164-493a-9f85-b6adb7571f5a |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | 3-(2-hydroxyphenyl)quinazolin-4-one |
| SMILES (Canonical) | C1=CC=C2C(=C1)C(=O)N(C=N2)C3=CC=CC=C3O |
| SMILES (Isomeric) | C1=CC=C2C(=C1)C(=O)N(C=N2)C3=CC=CC=C3O |
| InChI | InChI=1S/C14H10N2O2/c17-13-8-4-3-7-12(13)16-9-15-11-6-2-1-5-10(11)14(16)18/h1-9,17H |
| InChI Key | KYRMDYHFFNNERA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H10N2O2 |
| Molecular Weight | 238.24 g/mol |
| Exact Mass | 238.074227566 g/mol |
| Topological Polar Surface Area (TPSA) | 52.90 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.09 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 3-(2-Hydroxyphenyl)quinazolin-4(3H)-one |
| 3-(2-hydroxyphenyl)-3,4-dihydroquinazolin-4-one |
| 4(3h)-quinazolinone,3-(2-hydroxyphenyl)- |
| 4(3H)-Quinazolinone, 3-(o-hydroxyphenyl)- |
| SCHEMBL19409427 |
| SCHEMBL29436997 |
| DTXSID60346294 |
| KYRMDYHFFNNERA-UHFFFAOYSA-N |
| 3-(2'-Hydroxyphenyl)-4-(3H)-quinazolinone |
| 3-(2-Hydroxyphenyl)-4(3H)-quinazolinone # |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9816 | 98.16% |
| Caco-2 | + | 0.7210 | 72.10% |
| Blood Brain Barrier | + | 0.8817 | 88.17% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7861 | 78.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9487 | 94.87% |
| OATP1B3 inhibitior | + | 0.9423 | 94.23% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8566 | 85.66% |
| BSEP inhibitior | - | 0.7223 | 72.23% |
| P-glycoprotein inhibitior | - | 0.8933 | 89.33% |
| P-glycoprotein substrate | - | 0.9685 | 96.85% |
| CYP3A4 substrate | - | 0.5325 | 53.25% |
| CYP2C9 substrate | - | 0.8127 | 81.27% |
| CYP2D6 substrate | - | 0.8586 | 85.86% |
| CYP3A4 inhibition | - | 0.9448 | 94.48% |
| CYP2C9 inhibition | + | 0.7260 | 72.60% |
| CYP2C19 inhibition | + | 0.7142 | 71.42% |
| CYP2D6 inhibition | - | 0.9172 | 91.72% |
| CYP1A2 inhibition | - | 0.5751 | 57.51% |
| CYP2C8 inhibition | - | 0.8444 | 84.44% |
| CYP inhibitory promiscuity | + | 0.5158 | 51.58% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6113 | 61.13% |
| Eye corrosion | - | 0.9944 | 99.44% |
| Eye irritation | + | 0.5386 | 53.86% |
| Skin irritation | - | 0.7952 | 79.52% |
| Skin corrosion | - | 0.9739 | 97.39% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8491 | 84.91% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.7750 | 77.50% |
| skin sensitisation | - | 0.9045 | 90.45% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6795 | 67.95% |
| Acute Oral Toxicity (c) | II | 0.6093 | 60.93% |
| Estrogen receptor binding | + | 0.8047 | 80.47% |
| Androgen receptor binding | - | 0.7768 | 77.68% |
| Thyroid receptor binding | + | 0.6645 | 66.45% |
| Glucocorticoid receptor binding | + | 0.9318 | 93.18% |
| Aromatase binding | + | 0.9417 | 94.17% |
| PPAR gamma | + | 0.8616 | 86.16% |
| Honey bee toxicity | - | 0.9559 | 95.59% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.5078 | 50.78% |
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 | 96.13% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.67% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.40% | 99.23% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 91.31% | 92.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.16% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.56% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.54% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.43% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.30% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.19% | 94.75% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 86.76% | 96.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.49% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.00% | 94.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.64% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.29% | 99.15% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 84.25% | 98.46% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.36% | 93.65% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.29% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.18% | 96.09% |
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