2-(Dimethylamino)-7-methyl-1H-purin-6(7H)-one
| Internal ID | 0ec24918-7972-440c-a901-d0d27b729757 |
| Taxonomy | Organoheterocyclic compounds > Imidazopyrimidines > Purines and purine derivatives > Purinones > Hypoxanthines |
| IUPAC Name | 2-(dimethylamino)-7-methyl-1H-purin-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H11N5O/c1-12(2)8-10-6-5(7(14)11-8)13(3)4-9-6/h4H,1-3H3,(H,10,11,14) |
| InChI Key | QUMCOMCHSYRXLJ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C8H11N5O |
| Molecular Weight | 193.21 g/mol |
| Exact Mass | 193.09635999 g/mol |
| Topological Polar Surface Area (TPSA) | 62.50 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | -0.28 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 2-(Dimethylamino)-7-methyl-1H-purin-6(7H)-one |
| Oprea1_667056 |
| DTXSID70616475 |
| 2-(Dimethylamino)-7-methyl-3,7-dihydro-6H-purin-6-one |
| 2-(dimethylamino)-7-methyl-6,7-dihydro-1H-purin-6-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9884 | 98.84% |
| Caco-2 | - | 0.6651 | 66.51% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5087 | 50.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9617 | 96.17% |
| OATP1B3 inhibitior | + | 0.9465 | 94.65% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8819 | 88.19% |
| BSEP inhibitior | - | 0.8906 | 89.06% |
| P-glycoprotein inhibitior | - | 0.9553 | 95.53% |
| P-glycoprotein substrate | - | 0.8097 | 80.97% |
| CYP3A4 substrate | - | 0.5920 | 59.20% |
| CYP2C9 substrate | - | 0.8153 | 81.53% |
| CYP2D6 substrate | - | 0.8904 | 89.04% |
| CYP3A4 inhibition | - | 0.8352 | 83.52% |
| CYP2C9 inhibition | - | 0.9347 | 93.47% |
| CYP2C19 inhibition | - | 0.9537 | 95.37% |
| CYP2D6 inhibition | - | 0.9494 | 94.94% |
| CYP1A2 inhibition | + | 0.9173 | 91.73% |
| CYP2C8 inhibition | - | 0.9885 | 98.85% |
| CYP inhibitory promiscuity | - | 0.9546 | 95.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6377 | 63.77% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.8977 | 89.77% |
| Skin irritation | - | 0.7680 | 76.80% |
| Skin corrosion | - | 0.9429 | 94.29% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5305 | 53.05% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.7750 | 77.50% |
| skin sensitisation | - | 0.9052 | 90.52% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7577 | 75.77% |
| Acute Oral Toxicity (c) | III | 0.4979 | 49.79% |
| Estrogen receptor binding | - | 0.8855 | 88.55% |
| Androgen receptor binding | - | 0.6496 | 64.96% |
| Thyroid receptor binding | - | 0.5951 | 59.51% |
| Glucocorticoid receptor binding | - | 0.5872 | 58.72% |
| Aromatase binding | + | 0.5308 | 53.08% |
| PPAR gamma | - | 0.7964 | 79.64% |
| Honey bee toxicity | - | 0.9264 | 92.64% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.7378 | 73.78% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.71% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.40% | 96.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.34% | 93.10% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.98% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.58% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.69% | 94.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.82% | 90.08% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.70% | 97.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.06% | 99.23% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.73% | 88.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.01% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.57% | 85.14% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.32% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 135796039 |
| LOTUS | LTS0194087 |
| wikiData | Q82518373 |