6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]-3,7-dihydropurin-2-one
| Internal ID | 70cc0ea3-f08a-4992-b73f-927554d29aa1 |
| Taxonomy | Organoheterocyclic compounds > Imidazopyrimidines > Purines and purine derivatives > 6-aminopurines > 6-alkylaminopurines |
| IUPAC Name | 6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]-3,7-dihydropurin-2-one |
| SMILES (Canonical) | CC(=CCNC1=NC(=O)NC2=C1NC=N2)CO |
| SMILES (Isomeric) | C/C(=C\CNC1=NC(=O)NC2=C1NC=N2)/CO |
| InChI | InChI=1S/C10H13N5O2/c1-6(4-16)2-3-11-8-7-9(13-5-12-7)15-10(17)14-8/h2,5,16H,3-4H2,1H3,(H3,11,12,13,14,15,17)/b6-2+ |
| InChI Key | XZYRNRSNLQFOSY-QHHAFSJGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H13N5O2 |
| Molecular Weight | 235.24 g/mol |
| Exact Mass | 235.10692467 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | -0.00 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]-3,7-dihydropurin-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/6-e-4-hydroxy-3-methylbut-2-enylamino-37-dihydropurin-2-one.jpg "2D Structure of 6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]-3,7-dihydropurin-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9884 | 98.84% |
| Caco-2 | - | 0.6399 | 63.99% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.2943 | 29.43% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.9215 | 92.15% |
| OATP1B3 inhibitior | + | 0.9438 | 94.38% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8915 | 89.15% |
| P-glycoprotein inhibitior | - | 0.9781 | 97.81% |
| P-glycoprotein substrate | - | 0.6856 | 68.56% |
| CYP3A4 substrate | + | 0.5132 | 51.32% |
| CYP2C9 substrate | - | 0.7962 | 79.62% |
| CYP2D6 substrate | - | 0.8606 | 86.06% |
| CYP3A4 inhibition | - | 0.9315 | 93.15% |
| CYP2C9 inhibition | - | 0.7705 | 77.05% |
| CYP2C19 inhibition | - | 0.7718 | 77.18% |
| CYP2D6 inhibition | - | 0.8523 | 85.23% |
| CYP1A2 inhibition | - | 0.6883 | 68.83% |
| CYP2C8 inhibition | - | 0.8868 | 88.68% |
| CYP inhibitory promiscuity | - | 0.9211 | 92.11% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5890 | 58.90% |
| Eye corrosion | - | 0.9835 | 98.35% |
| Eye irritation | - | 0.9143 | 91.43% |
| Skin irritation | - | 0.7676 | 76.76% |
| Skin corrosion | - | 0.9352 | 93.52% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5264 | 52.64% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5272 | 52.72% |
| skin sensitisation | - | 0.8484 | 84.84% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5456 | 54.56% |
| Acute Oral Toxicity (c) | III | 0.6101 | 61.01% |
| Estrogen receptor binding | - | 0.7358 | 73.58% |
| Androgen receptor binding | + | 0.5199 | 51.99% |
| Thyroid receptor binding | - | 0.5671 | 56.71% |
| Glucocorticoid receptor binding | - | 0.6096 | 60.96% |
| Aromatase binding | + | 0.7295 | 72.95% |
| PPAR gamma | - | 0.5307 | 53.07% |
| Honey bee toxicity | - | 0.8890 | 88.90% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.8600 | 86.00% |
| Fish aquatic toxicity | + | 0.8832 | 88.32% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 97.51% | 94.75% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.11% | 89.34% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.01% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.26% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.66% | 99.23% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 88.57% | 95.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.89% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.13% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.45% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.83% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.58% | 96.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.41% | 96.90% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.98% | 88.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.84% | 94.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.66% | 92.29% |
| PubChem | 117628994 |
| LOTUS | LTS0068686 |
| wikiData | Q105182013 |