Hydroxyakalone
| Internal ID | cc22dc29-3438-4a4b-87f7-8e8e4174606c |
| Taxonomy | Organoheterocyclic compounds > Pyrazolopyrimidines > Pyrazolo[3,4-d]pyrimidines |
| IUPAC Name | 4-amino-2,5-dihydro-1H-pyrazolo[3,4-d]pyrimidine-3,6-dione |
| SMILES (Canonical) | C12=C(NC(=O)N=C1NNC2=O)N |
| SMILES (Isomeric) | C12=C(NC(=O)N=C1NNC2=O)N |
| InChI | InChI=1S/C5H5N5O2/c6-2-1-3(8-5(12)7-2)9-10-4(1)11/h(H5,6,7,8,9,10,11,12) |
| InChI Key | KHPWHSXHIVVNRI-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C5H5N5O2 |
| Molecular Weight | 167.13 g/mol |
| Exact Mass | 167.04432442 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | -1.40 |
| Atomic LogP (AlogP) | -1.48 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| 182056-35-5 |
| 4-amino-2,5-dihydro-1H-pyrazolo[3,4-d]pyrimidine-3,6-dione |
| 4-amino-2,5-dihydro-1H-pyrazolo(3,4-d)pyrimidine-3,6-dione |
| RefChem:147133 |
| orb3023127 |
| SCHEMBL16431463 |
| SCHEMBL29711766 |
| CHEBI:216172 |
| HY-N14777 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9858 | 98.58% |
| Caco-2 | - | 0.8759 | 87.59% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5519 | 55.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9729 | 97.29% |
| OATP1B3 inhibitior | + | 0.9454 | 94.54% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9428 | 94.28% |
| P-glycoprotein inhibitior | - | 0.9841 | 98.41% |
| P-glycoprotein substrate | - | 0.8344 | 83.44% |
| CYP3A4 substrate | - | 0.7006 | 70.06% |
| CYP2C9 substrate | - | 0.6099 | 60.99% |
| CYP2D6 substrate | - | 0.8750 | 87.50% |
| CYP3A4 inhibition | - | 0.9158 | 91.58% |
| CYP2C9 inhibition | - | 0.9462 | 94.62% |
| CYP2C19 inhibition | - | 0.9124 | 91.24% |
| CYP2D6 inhibition | - | 0.9179 | 91.79% |
| CYP1A2 inhibition | - | 0.8236 | 82.36% |
| CYP2C8 inhibition | - | 0.9538 | 95.38% |
| CYP inhibitory promiscuity | - | 0.9823 | 98.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6129 | 61.29% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | + | 0.6758 | 67.58% |
| Skin irritation | - | 0.7666 | 76.66% |
| Skin corrosion | - | 0.9604 | 96.04% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7802 | 78.02% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.9219 | 92.19% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6458 | 64.58% |
| Acute Oral Toxicity (c) | III | 0.6679 | 66.79% |
| Estrogen receptor binding | - | 0.9254 | 92.54% |
| Androgen receptor binding | - | 0.8464 | 84.64% |
| Thyroid receptor binding | - | 0.6928 | 69.28% |
| Glucocorticoid receptor binding | - | 0.7978 | 79.78% |
| Aromatase binding | - | 0.5315 | 53.15% |
| PPAR gamma | - | 0.7843 | 78.43% |
| Honey bee toxicity | - | 0.8581 | 85.81% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.8228 | 82.28% |
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 |
|---|---|---|---|---|
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 95.40% | 95.72% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.01% | 89.34% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 90.09% | 85.30% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 86.22% | 93.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.40% | 99.23% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 84.73% | 83.10% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 84.27% | 80.96% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 83.29% | 95.48% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.51% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.15% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10176295 |
| LOTUS | LTS0223916 |
| wikiData | Q77499079 |