4-Amino-1-(3-hydroxy-5-hydroxyiminooxan-2-yl)pyrimidin-2-one
| Internal ID | 3cd195f9-2fee-41a6-8fa9-1399a133a41f |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Hydroxypyrimidines |
| IUPAC Name | 4-amino-1-(3-hydroxy-5-hydroxyiminooxan-2-yl)pyrimidin-2-one |
| SMILES (Canonical) | C1C(C(OCC1=NO)N2C=CC(=NC2=O)N)O |
| SMILES (Isomeric) | C1C(C(OCC1=NO)N2C=CC(=NC2=O)N)O |
| InChI | InChI=1S/C9H12N4O4/c10-7-1-2-13(9(15)11-7)8-6(14)3-5(12-16)4-17-8/h1-2,6,8,14,16H,3-4H2,(H2,10,11,15) |
| InChI Key | QPALUKSOKICOMY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H12N4O4 |
| Molecular Weight | 240.22 g/mol |
| Exact Mass | 240.08585488 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | -1.90 |
| Atomic LogP (AlogP) | -1.06 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9347 | 93.47% |
| Caco-2 | - | 0.8256 | 82.56% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6123 | 61.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9555 | 95.55% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9745 | 97.45% |
| P-glycoprotein inhibitior | - | 0.9654 | 96.54% |
| P-glycoprotein substrate | - | 0.8632 | 86.32% |
| CYP3A4 substrate | - | 0.5668 | 56.68% |
| CYP2C9 substrate | - | 0.5876 | 58.76% |
| CYP2D6 substrate | - | 0.8532 | 85.32% |
| CYP3A4 inhibition | - | 0.8850 | 88.50% |
| CYP2C9 inhibition | - | 0.7887 | 78.87% |
| CYP2C19 inhibition | - | 0.7581 | 75.81% |
| CYP2D6 inhibition | - | 0.9059 | 90.59% |
| CYP1A2 inhibition | - | 0.7918 | 79.18% |
| CYP2C8 inhibition | - | 0.9381 | 93.81% |
| CYP inhibitory promiscuity | - | 0.9262 | 92.62% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.5126 | 51.26% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | - | 0.9573 | 95.73% |
| Skin irritation | - | 0.7657 | 76.57% |
| Skin corrosion | - | 0.9316 | 93.16% |
| Ames mutagenesis | - | 0.5354 | 53.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6027 | 60.27% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.7960 | 79.60% |
| skin sensitisation | - | 0.8381 | 83.81% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6124 | 61.24% |
| Acute Oral Toxicity (c) | III | 0.6315 | 63.15% |
| Estrogen receptor binding | + | 0.6916 | 69.16% |
| Androgen receptor binding | + | 0.7320 | 73.20% |
| Thyroid receptor binding | + | 0.6433 | 64.33% |
| Glucocorticoid receptor binding | + | 0.5964 | 59.64% |
| Aromatase binding | + | 0.5719 | 57.19% |
| PPAR gamma | + | 0.6957 | 69.57% |
| Honey bee toxicity | - | 0.9013 | 90.13% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | - | 0.6688 | 66.88% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.38% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.37% | 94.45% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 89.09% | 100.00% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 88.35% | 98.46% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.61% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.30% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.11% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.57% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.20% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.99% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.77% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.34% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.99% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163075708 |
| LOTUS | LTS0231477 |
| wikiData | Q105225263 |