6H-Purin-6-one, 2-amino-3,7-dihydro-3,7-dimethyl-
| Internal ID | b8c2d079-e2c6-43e9-9e97-18976b279b7f |
| Taxonomy | Organoheterocyclic compounds > Imidazopyrimidines > Purines and purine derivatives > Purinones > Hypoxanthines |
| IUPAC Name | 2-amino-3,7-dimethylpurin-6-one |
| SMILES (Canonical) | CN1C=NC2=C1C(=O)N=C(N2C)N |
| SMILES (Isomeric) | CN1C=NC2=C1C(=O)N=C(N2C)N |
| InChI | InChI=1S/C7H9N5O/c1-11-3-9-5-4(11)6(13)10-7(8)12(5)2/h3H,1-2H3,(H2,8,10,13) |
| InChI Key | KDXAUYFKVGLUHH-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C7H9N5O |
| Molecular Weight | 179.18 g/mol |
| Exact Mass | 179.08070993 g/mol |
| Topological Polar Surface Area (TPSA) | 76.50 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -0.75 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 2-amino-3,7-dimethyl-3H-purin-6(7H)-one |
| 6H-Purin-6-one, 2-amino-3,7-dihydro-3,7-dimethyl- |
| CHEMBL4760585 |
| DTXSID40437452 |
| NSC700001 |
| NSC-700001 |
| 2-AMINO-3,7-DIMETHYLPURIN-6-ONE |
| 2-amino-6-oxo-3,6-dihydro-3,7-dimethylpurine |
| 2-amino-3,7-dimethyl-6,7-dihydro-3H-purin-6-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | - | 0.5540 | 55.40% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Lysosomes | 0.4559 | 45.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9677 | 96.77% |
| OATP1B3 inhibitior | + | 0.9506 | 95.06% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9319 | 93.19% |
| BSEP inhibitior | - | 0.9223 | 92.23% |
| P-glycoprotein inhibitior | - | 0.9593 | 95.93% |
| P-glycoprotein substrate | - | 0.8860 | 88.60% |
| CYP3A4 substrate | - | 0.6648 | 66.48% |
| CYP2C9 substrate | - | 0.5929 | 59.29% |
| CYP2D6 substrate | - | 0.9043 | 90.43% |
| CYP3A4 inhibition | - | 0.9020 | 90.20% |
| CYP2C9 inhibition | - | 0.9844 | 98.44% |
| CYP2C19 inhibition | - | 0.9738 | 97.38% |
| CYP2D6 inhibition | - | 0.9781 | 97.81% |
| CYP1A2 inhibition | + | 0.7509 | 75.09% |
| CYP2C8 inhibition | - | 0.9711 | 97.11% |
| CYP inhibitory promiscuity | - | 0.9894 | 98.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5980 | 59.80% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9056 | 90.56% |
| Skin irritation | - | 0.7623 | 76.23% |
| Skin corrosion | - | 0.9569 | 95.69% |
| Ames mutagenesis | + | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5997 | 59.97% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.9268 | 92.68% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5278 | 52.78% |
| Acute Oral Toxicity (c) | II | 0.6690 | 66.90% |
| Estrogen receptor binding | - | 0.8899 | 88.99% |
| Androgen receptor binding | - | 0.6354 | 63.54% |
| Thyroid receptor binding | - | 0.6580 | 65.80% |
| Glucocorticoid receptor binding | - | 0.6126 | 61.26% |
| Aromatase binding | - | 0.5794 | 57.94% |
| PPAR gamma | - | 0.8185 | 81.85% |
| Honey bee toxicity | - | 0.9397 | 93.97% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.7761 | 77.61% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.17% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.78% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.59% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.32% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.63% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.71% | 94.42% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.64% | 93.65% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.26% | 93.10% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.56% | 94.73% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.09% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.06% | 99.23% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 80.52% | 100.00% |
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 | 10261674 |
| LOTUS | LTS0214999 |
| wikiData | Q82252942 |