5-methylpyrimidine-2,4-diol
| Internal ID | b775407b-6baf-4af6-a5ab-e609a864a82b |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Hydroxypyrimidines |
| IUPAC Name | 5-methylpyrimidine-2,4-diol |
| SMILES (Canonical) | CC1=CN=C(N=C1O)O |
| SMILES (Isomeric) | CC1=CN=C(N=C1O)O |
| InChI | InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) |
| InChI Key | RWQNBRDOKXIBIV-UHFFFAOYSA-N |
| Popularity | 42 references in papers |
| Molecular Formula | C5H6N2O2 |
| Molecular Weight | 126.11 g/mol |
| Exact Mass | 126.042927438 g/mol |
| Topological Polar Surface Area (TPSA) | 66.20 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.20 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9805 | 98.05% |
| Caco-2 | - | 0.7908 | 79.08% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7726 | 77.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9487 | 94.87% |
| OATP1B3 inhibitior | + | 0.9541 | 95.41% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9229 | 92.29% |
| P-glycoprotein inhibitior | - | 0.9773 | 97.73% |
| P-glycoprotein substrate | - | 0.9658 | 96.58% |
| CYP3A4 substrate | - | 0.7249 | 72.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8614 | 86.14% |
| CYP3A4 inhibition | - | 0.9429 | 94.29% |
| CYP2C9 inhibition | - | 0.9388 | 93.88% |
| CYP2C19 inhibition | - | 0.9593 | 95.93% |
| CYP2D6 inhibition | - | 0.9725 | 97.25% |
| CYP1A2 inhibition | + | 0.5744 | 57.44% |
| CYP2C8 inhibition | - | 0.6612 | 66.12% |
| CYP inhibitory promiscuity | - | 0.9753 | 97.53% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6259 | 62.59% |
| Eye corrosion | - | 0.9784 | 97.84% |
| Eye irritation | + | 0.9835 | 98.35% |
| Skin irritation | - | 0.8421 | 84.21% |
| Skin corrosion | - | 0.9293 | 92.93% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7772 | 77.72% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7700 | 77.00% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5059 | 50.59% |
| Acute Oral Toxicity (c) | III | 0.4746 | 47.46% |
| Estrogen receptor binding | - | 0.8934 | 89.34% |
| Androgen receptor binding | - | 0.8796 | 87.96% |
| Thyroid receptor binding | - | 0.7359 | 73.59% |
| Glucocorticoid receptor binding | - | 0.8840 | 88.40% |
| Aromatase binding | - | 0.8739 | 87.39% |
| PPAR gamma | - | 0.6708 | 67.08% |
| Honey bee toxicity | - | 0.9923 | 99.23% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.9277 | 92.77% |
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 |
|---|---|---|---|---|
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.95% | 93.10% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 88.11% | 93.65% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.20% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.84% | 91.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.42% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.88% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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