N-[1-(5-hydroxy-6-methyloxan-2-yl)-2-oxopyrimidin-4-yl]-2-phenylacetamide
| Internal ID | b4f1ac35-f1aa-43d6-9cfd-c7d329137710 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenylacetamides |
| IUPAC Name | N-[1-(5-hydroxy-6-methyloxan-2-yl)-2-oxopyrimidin-4-yl]-2-phenylacetamide |
| SMILES (Canonical) | CC1C(CCC(O1)N2C=CC(=NC2=O)NC(=O)CC3=CC=CC=C3)O |
| SMILES (Isomeric) | CC1C(CCC(O1)N2C=CC(=NC2=O)NC(=O)CC3=CC=CC=C3)O |
| InChI | InChI=1S/C18H21N3O4/c1-12-14(22)7-8-17(25-12)21-10-9-15(20-18(21)24)19-16(23)11-13-5-3-2-4-6-13/h2-6,9-10,12,14,17,22H,7-8,11H2,1H3,(H,19,20,23,24) |
| InChI Key | FXMRCYWHRBMORX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H21N3O4 |
| Molecular Weight | 343.40 g/mol |
| Exact Mass | 343.15320616 g/mol |
| Topological Polar Surface Area (TPSA) | 91.20 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.48 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of N-[1-(5-hydroxy-6-methyloxan-2-yl)-2-oxopyrimidin-4-yl]-2-phenylacetamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-1-5-hydroxy-6-methyloxan-2-yl-2-oxopyrimidin-4-yl-2-phenylacetamide.jpg "2D Structure of N-[1-(5-hydroxy-6-methyloxan-2-yl)-2-oxopyrimidin-4-yl]-2-phenylacetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9442 | 94.42% |
| Caco-2 | - | 0.7610 | 76.10% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5160 | 51.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9130 | 91.30% |
| OATP1B3 inhibitior | + | 0.9322 | 93.22% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7638 | 76.38% |
| BSEP inhibitior | - | 0.7735 | 77.35% |
| P-glycoprotein inhibitior | - | 0.5727 | 57.27% |
| P-glycoprotein substrate | - | 0.7338 | 73.38% |
| CYP3A4 substrate | + | 0.5787 | 57.87% |
| CYP2C9 substrate | - | 0.5954 | 59.54% |
| CYP2D6 substrate | - | 0.8781 | 87.81% |
| CYP3A4 inhibition | - | 0.8455 | 84.55% |
| CYP2C9 inhibition | + | 0.5704 | 57.04% |
| CYP2C19 inhibition | - | 0.5966 | 59.66% |
| CYP2D6 inhibition | - | 0.9125 | 91.25% |
| CYP1A2 inhibition | - | 0.9154 | 91.54% |
| CYP2C8 inhibition | - | 0.7204 | 72.04% |
| CYP inhibitory promiscuity | - | 0.7175 | 71.75% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.5811 | 58.11% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9940 | 99.40% |
| Skin irritation | - | 0.8006 | 80.06% |
| Skin corrosion | - | 0.9452 | 94.52% |
| Ames mutagenesis | - | 0.5827 | 58.27% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6162 | 61.62% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6451 | 64.51% |
| skin sensitisation | - | 0.9030 | 90.30% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5091 | 50.91% |
| Acute Oral Toxicity (c) | III | 0.6984 | 69.84% |
| Estrogen receptor binding | + | 0.8038 | 80.38% |
| Androgen receptor binding | + | 0.7641 | 76.41% |
| Thyroid receptor binding | + | 0.5346 | 53.46% |
| Glucocorticoid receptor binding | + | 0.7226 | 72.26% |
| Aromatase binding | + | 0.7709 | 77.09% |
| PPAR gamma | + | 0.6816 | 68.16% |
| Honey bee toxicity | - | 0.9691 | 96.91% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.4546 | 45.46% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.29% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.49% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.73% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.58% | 99.23% |
| CHEMBL1859 | O95180 | Voltage-gated T-type calcium channel alpha-1H subunit | 90.35% | 98.57% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 89.67% | 97.64% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.55% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.24% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.24% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.24% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.32% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.05% | 90.71% |
| CHEMBL5028 | O14672 | ADAM10 | 81.96% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.87% | 93.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.47% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162814098 |
| LOTUS | LTS0012647 |
| wikiData | Q104166874 |