2-[(1R)-1-hydroxyethyl]-3,4-dihydroquinazolin-4-one
| Internal ID | 17debb3f-794a-419f-8dcd-33f1cb90f8bc |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | 2-[(1R)-1-hydroxyethyl]-3H-quinazolin-4-one |
| SMILES (Canonical) | CC(C1=NC2=CC=CC=C2C(=O)N1)O |
| SMILES (Isomeric) | C[C@H](C1=NC2=CC=CC=C2C(=O)N1)O |
| InChI | InChI=1S/C10H10N2O2/c1-6(13)9-11-8-5-3-2-4-7(8)10(14)12-9/h2-6,13H,1H3,(H,11,12,14)/t6-/m1/s1 |
| InChI Key | BMBSGGZMJQTQSO-ZCFIWIBFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H10N2O2 |
| Molecular Weight | 190.20 g/mol |
| Exact Mass | 190.074227566 g/mol |
| Topological Polar Surface Area (TPSA) | 61.70 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.98 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 2-[(1R)-1-hydroxyethyl]-3,4-dihydroquinazolin-4-one |
| Crysogine, (R)- |
| 129893-49-8 |
| Chrysogine, (+)- |
| AQ8E4A3YUV |
| 2-[(1R)-1-hydroxyethyl]-3H-quinazolin-4-one |
| Chrysogine |
| 18326-30-2 |
| 4(1H)-Quinazolinone, 2-(1-hydroxyethyl)-, (R)- |
| 2-((1R)-1-Hydroxyethyl)-3,4-dihydroquinazolin-4-one |
| There are more than 10 synonyms. If you wish to see them all click here. |
![2D Structure of 2-[(1R)-1-hydroxyethyl]-3,4-dihydroquinazolin-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/2-1r-1-hydroxyethyl-34-dihydroquinazolin-4-one.jpg "2D Structure of 2-[(1R)-1-hydroxyethyl]-3,4-dihydroquinazolin-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | - | 0.6434 | 64.34% |
| Blood Brain Barrier | + | 0.8379 | 83.79% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6402 | 64.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9587 | 95.87% |
| OATP1B3 inhibitior | + | 0.9612 | 96.12% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8584 | 85.84% |
| P-glycoprotein inhibitior | - | 0.9696 | 96.96% |
| P-glycoprotein substrate | - | 0.9472 | 94.72% |
| CYP3A4 substrate | - | 0.6047 | 60.47% |
| CYP2C9 substrate | - | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.8788 | 87.88% |
| CYP3A4 inhibition | - | 0.9521 | 95.21% |
| CYP2C9 inhibition | + | 0.8949 | 89.49% |
| CYP2C19 inhibition | + | 0.8994 | 89.94% |
| CYP2D6 inhibition | - | 0.5911 | 59.11% |
| CYP1A2 inhibition | + | 0.9106 | 91.06% |
| CYP2C8 inhibition | - | 0.9361 | 93.61% |
| CYP inhibitory promiscuity | - | 0.9051 | 90.51% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8623 | 86.23% |
| Carcinogenicity (trinary) | Non-required | 0.6777 | 67.77% |
| Eye corrosion | - | 0.9955 | 99.55% |
| Eye irritation | - | 0.5209 | 52.09% |
| Skin irritation | - | 0.8915 | 89.15% |
| Skin corrosion | - | 0.9800 | 98.00% |
| Ames mutagenesis | - | 0.5354 | 53.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8495 | 84.95% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.7283 | 72.83% |
| skin sensitisation | - | 0.8916 | 89.16% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7264 | 72.64% |
| Acute Oral Toxicity (c) | III | 0.6777 | 67.77% |
| Estrogen receptor binding | - | 0.7711 | 77.11% |
| Androgen receptor binding | - | 0.6696 | 66.96% |
| Thyroid receptor binding | - | 0.5815 | 58.15% |
| Glucocorticoid receptor binding | - | 0.7244 | 72.44% |
| Aromatase binding | - | 0.6393 | 63.93% |
| PPAR gamma | - | 0.5402 | 54.02% |
| Honey bee toxicity | - | 0.9678 | 96.78% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.8857 | 88.57% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.52% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.60% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.24% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.14% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.00% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.77% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.22% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.33% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.15% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.62% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.44% | 94.62% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.33% | 96.67% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.04% | 97.00% |
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.
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| There are no matching plants. |
| PubChem | 135564935 |
| LOTUS | LTS0142530 |
| wikiData | Q104938313 |