6-[(1S)-1-hydroxypropyl]-3-methyl-1H-pteridine-2,4-dione
| Internal ID | 5ba3cbff-0854-4c21-a08a-f7633b81f5df |
| Taxonomy | Organoheterocyclic compounds > Pteridines and derivatives |
| IUPAC Name | 6-[(1S)-1-hydroxypropyl]-3-methyl-1H-pteridine-2,4-dione |
| SMILES (Canonical) | CCC(C1=CN=C2C(=N1)C(=O)N(C(=O)N2)C)O |
| SMILES (Isomeric) | CC[C@@H](C1=CN=C2C(=N1)C(=O)N(C(=O)N2)C)O |
| InChI | InChI=1S/C10H12N4O3/c1-3-6(15)5-4-11-8-7(12-5)9(16)14(2)10(17)13-8/h4,6,15H,3H2,1-2H3,(H,11,13,17)/t6-/m0/s1 |
| InChI Key | RAFNDTKRUKYWEZ-LURJTMIESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H12N4O3 |
| Molecular Weight | 236.23 g/mol |
| Exact Mass | 236.09094026 g/mol |
| Topological Polar Surface Area (TPSA) | 95.40 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | -0.54 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 6-[(1S)-1-hydroxypropyl]-3-methyl-1H-pteridine-2,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/6-1s-1-hydroxypropyl-3-methyl-1h-pteridine-24-dione.jpg "2D Structure of 6-[(1S)-1-hydroxypropyl]-3-methyl-1H-pteridine-2,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | - | 0.8042 | 80.42% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7308 | 73.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9378 | 93.78% |
| OATP1B3 inhibitior | + | 0.9450 | 94.50% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7943 | 79.43% |
| P-glycoprotein inhibitior | - | 0.9707 | 97.07% |
| P-glycoprotein substrate | - | 0.7471 | 74.71% |
| CYP3A4 substrate | - | 0.5484 | 54.84% |
| CYP2C9 substrate | - | 0.8245 | 82.45% |
| CYP2D6 substrate | - | 0.8709 | 87.09% |
| CYP3A4 inhibition | - | 0.9279 | 92.79% |
| CYP2C9 inhibition | - | 0.7672 | 76.72% |
| CYP2C19 inhibition | - | 0.7851 | 78.51% |
| CYP2D6 inhibition | - | 0.9292 | 92.92% |
| CYP1A2 inhibition | + | 0.5184 | 51.84% |
| CYP2C8 inhibition | - | 0.8874 | 88.74% |
| CYP inhibitory promiscuity | - | 0.9489 | 94.89% |
| UGT catelyzed | + | 0.5159 | 51.59% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5983 | 59.83% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9433 | 94.33% |
| Skin irritation | - | 0.8541 | 85.41% |
| Skin corrosion | - | 0.9609 | 96.09% |
| Ames mutagenesis | - | 0.5754 | 57.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5727 | 57.27% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.9232 | 92.32% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7519 | 75.19% |
| Acute Oral Toxicity (c) | III | 0.6359 | 63.59% |
| Estrogen receptor binding | - | 0.6687 | 66.87% |
| Androgen receptor binding | - | 0.5785 | 57.85% |
| Thyroid receptor binding | + | 0.5224 | 52.24% |
| Glucocorticoid receptor binding | - | 0.5741 | 57.41% |
| Aromatase binding | - | 0.6109 | 61.09% |
| PPAR gamma | - | 0.6660 | 66.60% |
| Honey bee toxicity | - | 0.9571 | 95.71% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.8045 | 80.45% |
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 | 99.70% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.29% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.37% | 98.95% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.64% | 98.59% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.68% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.64% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.43% | 99.23% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 88.27% | 97.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.53% | 89.34% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.48% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.16% | 90.00% |
| CHEMBL2424504 | P29375 | Lysine-specific demethylase 5A | 84.12% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.01% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.47% | 95.56% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.44% | 97.50% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.36% | 86.92% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.74% | 90.08% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.49% | 96.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.10% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.06% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10922507 |
| LOTUS | LTS0065324 |
| wikiData | Q105232586 |