1,3,7-Trimethylisoguanine
| Internal ID | a79178c1-723d-4a88-aee5-c318b7cf3467 |
| Taxonomy | Organoheterocyclic compounds > Imidazopyrimidines > Purines and purine derivatives > Purinones |
| IUPAC Name | 6-imino-1,3,7-trimethylpurin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H11N5O/c1-11-4-10-7-5(11)6(9)12(2)8(14)13(7)3/h4,9H,1-3H3 |
| InChI Key | WESYAFXNPBDJQH-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C8H11N5O |
| Molecular Weight | 193.21 g/mol |
| Exact Mass | 193.09635999 g/mol |
| Topological Polar Surface Area (TPSA) | 65.20 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -0.91 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 6-imino-1,3,7-trimethylpurin-2-one |
| RefChem:906844 |
| CHEBI:69063 |
| WESYAFXNPBDJQH-UHFFFAOYSA- |
| Q27137404 |
| InChI=1/C8H11N5O/c1-11-4-10-7-5(11)6(9)12(2)8(14)13(7)3/h4,9H,1-3H3 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9867 | 98.67% |
| Caco-2 | - | 0.5885 | 58.85% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.8714 | 87.14% |
| Subcellular localzation | Lysosomes | 0.4829 | 48.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9663 | 96.63% |
| OATP1B3 inhibitior | + | 0.9459 | 94.59% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8819 | 88.19% |
| BSEP inhibitior | - | 0.9624 | 96.24% |
| P-glycoprotein inhibitior | - | 0.9232 | 92.32% |
| P-glycoprotein substrate | - | 0.8892 | 88.92% |
| CYP3A4 substrate | - | 0.6227 | 62.27% |
| CYP2C9 substrate | - | 0.5690 | 56.90% |
| CYP2D6 substrate | - | 0.8666 | 86.66% |
| CYP3A4 inhibition | - | 0.9128 | 91.28% |
| CYP2C9 inhibition | - | 0.9257 | 92.57% |
| CYP2C19 inhibition | - | 0.9496 | 94.96% |
| CYP2D6 inhibition | - | 0.9531 | 95.31% |
| CYP1A2 inhibition | + | 0.6536 | 65.36% |
| CYP2C8 inhibition | - | 0.9753 | 97.53% |
| CYP inhibitory promiscuity | - | 0.9681 | 96.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5841 | 58.41% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | - | 0.9238 | 92.38% |
| Skin irritation | - | 0.7239 | 72.39% |
| Skin corrosion | - | 0.9490 | 94.90% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7130 | 71.30% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6073 | 60.73% |
| skin sensitisation | - | 0.8977 | 89.77% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6778 | 67.78% |
| Acute Oral Toxicity (c) | II | 0.4496 | 44.96% |
| Estrogen receptor binding | - | 0.9327 | 93.27% |
| Androgen receptor binding | - | 0.7204 | 72.04% |
| Thyroid receptor binding | - | 0.6243 | 62.43% |
| Glucocorticoid receptor binding | - | 0.6181 | 61.81% |
| Aromatase binding | - | 0.8265 | 82.65% |
| PPAR gamma | - | 0.8741 | 87.41% |
| Honey bee toxicity | - | 0.9257 | 92.57% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.4523 | 45.23% |
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 | 92.82% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.63% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.42% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.07% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.20% | 94.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.51% | 93.65% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.04% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.30% | 85.14% |
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 | 21606635 |
| LOTUS | LTS0103164 |
| wikiData | Q27137404 |