Caissarone
| Internal ID | 59ed4ebd-39ea-4fe7-87b1-5785c48fdd4e |
| Taxonomy | Organoheterocyclic compounds > Imidazopyrimidines > Purines and purine derivatives > Purinones |
| IUPAC Name | 3,9-dimethyl-6-methylimino-7H-purin-8-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H11N5O/c1-9-6-5-7(12(2)4-10-6)13(3)8(14)11-5/h4H,1-3H3,(H,11,14) |
| InChI Key | HAYMZCLIRZJDNO-UHFFFAOYSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C8H11N5O |
| Molecular Weight | 193.21 g/mol |
| Exact Mass | 193.09635999 g/mol |
| Topological Polar Surface Area (TPSA) | 60.30 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | -0.87 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 106145-23-7 |
| 3,9-dimethyl-6-methylimino-7H-purin-8-one |
| CHEMBL509213 |
| 8H-Purin-8-one, 3,6,7,9-tetrahydro-3,9-dimethyl-6-(methylimino)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9867 | 98.67% |
| Caco-2 | - | 0.5643 | 56.43% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Lysosomes | 0.4829 | 48.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9593 | 95.93% |
| OATP1B3 inhibitior | + | 0.9459 | 94.59% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8819 | 88.19% |
| BSEP inhibitior | - | 0.9005 | 90.05% |
| P-glycoprotein inhibitior | - | 0.9610 | 96.10% |
| P-glycoprotein substrate | - | 0.8232 | 82.32% |
| CYP3A4 substrate | - | 0.6540 | 65.40% |
| CYP2C9 substrate | - | 0.6027 | 60.27% |
| CYP2D6 substrate | - | 0.8766 | 87.66% |
| 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 | - | 0.9718 | 97.18% |
| 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 | - | 0.8839 | 88.39% |
| Skin irritation | - | 0.7239 | 72.39% |
| Skin corrosion | - | 0.9490 | 94.90% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4285 | 42.85% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.7283 | 72.83% |
| skin sensitisation | - | 0.8977 | 89.77% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5849 | 58.49% |
| Acute Oral Toxicity (c) | II | 0.4496 | 44.96% |
| Estrogen receptor binding | - | 0.8869 | 88.69% |
| Androgen receptor binding | - | 0.5779 | 57.79% |
| Thyroid receptor binding | - | 0.5064 | 50.64% |
| Glucocorticoid receptor binding | - | 0.6986 | 69.86% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.8780 | 87.80% |
| Honey bee toxicity | - | 0.9221 | 92.21% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.99% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.43% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.33% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.28% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.93% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.38% | 94.75% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 83.71% | 95.72% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.16% | 93.10% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.85% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.99% | 98.75% |
| CHEMBL2424504 | P29375 | Lysine-specific demethylase 5A | 80.82% | 99.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.16% | 98.59% |
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 | 129212 |
| LOTUS | LTS0264580 |
| wikiData | Q105025132 |