5-(3,4-Dihydroxy-5-hydroxymethyltetrahydrofuran-2-yl)-1-methyl-1H-pyrimidine-2,4-dione
| Internal ID | bf27ab26-3543-4c72-ab37-41bb9408acbe |
| Taxonomy | Nucleosides, nucleotides, and analogues > Nucleoside and nucleotide analogues |
| IUPAC Name | 5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpyrimidine-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H14N2O6/c1-12-2-4(9(16)11-10(12)17)8-7(15)6(14)5(3-13)18-8/h2,5-8,13-15H,3H2,1H3,(H,11,16,17) |
| InChI Key | UVBYMVOUBXYSFV-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H14N2O6 |
| Molecular Weight | 258.23 g/mol |
| Exact Mass | 258.08518617 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | -2.60 |
| Atomic LogP (AlogP) | -2.77 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| 5-(3,4-Dihydroxy-5-hydroxymethyltetrahydrofuran-2-yl)-1-methyl-1H-pyrimidine-2,4-dione |
| 13860-38-3 |
| NSC-240023 |
| Uracil, 1-methyl-5-.beta.-D-ribofuranosyl- |
| SCHEMBL18512838 |
| UVBYMVOUBXYSFV-UHFFFAOYSA-N |
| NSC240023 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8293 | 82.93% |
| Caco-2 | - | 0.9505 | 95.05% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5078 | 50.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8710 | 87.10% |
| OATP1B3 inhibitior | + | 0.9497 | 94.97% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9689 | 96.89% |
| P-glycoprotein inhibitior | - | 0.9181 | 91.81% |
| P-glycoprotein substrate | - | 0.9206 | 92.06% |
| CYP3A4 substrate | - | 0.5457 | 54.57% |
| CYP2C9 substrate | - | 0.5928 | 59.28% |
| CYP2D6 substrate | - | 0.8704 | 87.04% |
| CYP3A4 inhibition | - | 0.9588 | 95.88% |
| CYP2C9 inhibition | - | 0.9321 | 93.21% |
| CYP2C19 inhibition | - | 0.9161 | 91.61% |
| CYP2D6 inhibition | - | 0.9246 | 92.46% |
| CYP1A2 inhibition | - | 0.8872 | 88.72% |
| CYP2C8 inhibition | - | 0.9719 | 97.19% |
| CYP inhibitory promiscuity | - | 0.9775 | 97.75% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.4883 | 48.83% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9285 | 92.85% |
| Skin irritation | - | 0.8247 | 82.47% |
| Skin corrosion | - | 0.9503 | 95.03% |
| Ames mutagenesis | - | 0.6454 | 64.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7028 | 70.28% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.9043 | 90.43% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.5962 | 59.62% |
| Acute Oral Toxicity (c) | III | 0.6474 | 64.74% |
| Estrogen receptor binding | - | 0.6941 | 69.41% |
| Androgen receptor binding | - | 0.5356 | 53.56% |
| Thyroid receptor binding | - | 0.5323 | 53.23% |
| Glucocorticoid receptor binding | - | 0.6275 | 62.75% |
| Aromatase binding | - | 0.7724 | 77.24% |
| PPAR gamma | + | 0.5873 | 58.73% |
| Honey bee toxicity | - | 0.9395 | 93.95% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.8946 | 89.46% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.58% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.36% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.09% | 97.25% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 94.09% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.49% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.15% | 85.14% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 85.76% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.18% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.22% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.38% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.49% | 90.08% |
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 | 315282 |
| LOTUS | LTS0229358 |
| wikiData | Q104198965 |