6-Aminopurin-8-one
| Internal ID | 95c4291f-cb36-4bf0-8c73-eaf7dcec9ebd |
| Taxonomy | Organoheterocyclic compounds > Imidazopyrimidines > Purines and purine derivatives > Purinones |
| IUPAC Name | 6-aminopurin-8-one |
| SMILES (Canonical) | C1=NC2=NC(=O)N=C2C(=N1)N |
| SMILES (Isomeric) | C1=NC2=NC(=O)N=C2C(=N1)N |
| InChI | InChI=1S/C5H3N5O/c6-3-2-4(8-1-7-3)10-5(11)9-2/h1H,(H2,6,7,8,10,11) |
| InChI Key | WFSSNYXARPONJV-UHFFFAOYSA-N |
| Popularity | 100 references in papers |
| Molecular Formula | C5H3N5O |
| Molecular Weight | 149.11 g/mol |
| Exact Mass | 149.03375974 g/mol |
| Topological Polar Surface Area (TPSA) | 92.50 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | -1.57 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| SCHEMBL48257 |
| AKOS006337264 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.8810 | 88.10% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Lysosomes | 0.4861 | 48.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9693 | 96.93% |
| OATP1B3 inhibitior | + | 0.9496 | 94.96% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8874 | 88.74% |
| P-glycoprotein inhibitior | - | 0.9881 | 98.81% |
| P-glycoprotein substrate | - | 0.9598 | 95.98% |
| CYP3A4 substrate | - | 0.6989 | 69.89% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8912 | 89.12% |
| CYP3A4 inhibition | - | 0.9737 | 97.37% |
| CYP2C9 inhibition | - | 0.9665 | 96.65% |
| CYP2C19 inhibition | - | 0.9360 | 93.60% |
| CYP2D6 inhibition | - | 0.9544 | 95.44% |
| CYP1A2 inhibition | + | 0.7221 | 72.21% |
| CYP2C8 inhibition | - | 0.9436 | 94.36% |
| CYP inhibitory promiscuity | - | 0.9865 | 98.65% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5975 | 59.75% |
| Eye corrosion | - | 0.9815 | 98.15% |
| Eye irritation | + | 0.6121 | 61.21% |
| Skin irritation | - | 0.6947 | 69.47% |
| Skin corrosion | - | 0.9495 | 94.95% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6987 | 69.87% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8854 | 88.54% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6751 | 67.51% |
| Acute Oral Toxicity (c) | III | 0.5819 | 58.19% |
| Estrogen receptor binding | - | 0.7691 | 76.91% |
| Androgen receptor binding | - | 0.6083 | 60.83% |
| Thyroid receptor binding | - | 0.5156 | 51.56% |
| Glucocorticoid receptor binding | - | 0.7772 | 77.72% |
| Aromatase binding | + | 0.6240 | 62.40% |
| PPAR gamma | - | 0.6627 | 66.27% |
| Honey bee toxicity | - | 0.9107 | 91.07% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.9056 | 90.56% |
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 |
|---|---|---|---|---|
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 82.78% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.68% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.25% | 94.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.42% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 22134339 |
| LOTUS | LTS0264562 |
| wikiData | Q105212410 |