1H-quinazolin-4-one
| Internal ID | 9728f028-f2af-42e1-9c1c-5234596bfcb6 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | 1H-quinazolin-4-one |
| SMILES (Canonical) | C1=CC=C2C(=C1)C(=O)N=CN2 |
| SMILES (Isomeric) | C1=CC=C2C(=C1)C(=O)N=CN2 |
| InChI | InChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11) |
| InChI Key | QMNUDYFKZYBWQX-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C8H6N2O |
| Molecular Weight | 146.15 g/mol |
| Exact Mass | 146.048012819 g/mol |
| Topological Polar Surface Area (TPSA) | 41.50 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.92 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8312 | 83.12% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.7095 | 70.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9655 | 96.55% |
| OATP1B3 inhibitior | + | 0.9590 | 95.90% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8982 | 89.82% |
| P-glycoprotein inhibitior | - | 0.9863 | 98.63% |
| P-glycoprotein substrate | - | 0.9792 | 97.92% |
| CYP3A4 substrate | - | 0.5955 | 59.55% |
| CYP2C9 substrate | - | 0.6092 | 60.92% |
| CYP2D6 substrate | - | 0.8883 | 88.83% |
| CYP3A4 inhibition | - | 0.9777 | 97.77% |
| CYP2C9 inhibition | - | 0.9386 | 93.86% |
| CYP2C19 inhibition | - | 0.9438 | 94.38% |
| CYP2D6 inhibition | - | 0.9528 | 95.28% |
| CYP1A2 inhibition | + | 0.8491 | 84.91% |
| CYP2C8 inhibition | - | 0.8715 | 87.15% |
| CYP inhibitory promiscuity | - | 0.8121 | 81.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9323 | 93.23% |
| Carcinogenicity (trinary) | Non-required | 0.6407 | 64.07% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | + | 0.9765 | 97.65% |
| Skin irritation | - | 0.8721 | 87.21% |
| Skin corrosion | - | 0.9816 | 98.16% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8096 | 80.96% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.7553 | 75.53% |
| skin sensitisation | - | 0.7660 | 76.60% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6626 | 66.26% |
| Acute Oral Toxicity (c) | III | 0.7427 | 74.27% |
| Estrogen receptor binding | - | 0.9147 | 91.47% |
| Androgen receptor binding | - | 0.8294 | 82.94% |
| Thyroid receptor binding | - | 0.5721 | 57.21% |
| Glucocorticoid receptor binding | - | 0.9046 | 90.46% |
| Aromatase binding | + | 0.5454 | 54.54% |
| PPAR gamma | - | 0.7817 | 78.17% |
| Honey bee toxicity | - | 0.8911 | 89.11% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.7654 | 76.54% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL2903 | P16050 | Arachidonate 15-lipoxygenase |
39810.7 nM |
Potency |
via CMAUP
|
| CHEMBL3105 | P09874 | Poly [ADP-ribose] polymerase-1 |
9500 nM 15800 nM 5750 nM |
IC50 IC50 IC50 |
PMID: 11689065
PMID: 20364863 PMID: 22365563 |
| CHEMBL1293232 | Q16637 | Survival motor neuron protein |
1122 nM |
Potency |
via CMAUP
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.91% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.61% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.50% | 94.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.12% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.73% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.72% | 99.23% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 87.24% | 92.67% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.74% | 88.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.66% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.28% | 98.75% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.87% | 94.23% |
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.
To see more specific details click the taxa you are interested in.
| Hydrangea chinensis |
| Hydrangea febrifuga |
| Isatis tinctoria |
| Persicaria tinctoria |
| PubChem | 63112 |
| NPASS | NPC164664 |
| ChEMBL | CHEMBL266540 |
| LOTUS | LTS0195950 |
| wikiData | Q2816678 |