6-(3-Methylbut-3-enyl)purin-6-amine
| Internal ID | 8e5e577b-c7cf-4c00-9869-5c7e92c4e5db |
| Taxonomy | Organoheterocyclic compounds > Imidazopyrimidines |
| IUPAC Name | 6-(3-methylbut-3-enyl)purin-6-amine |
| SMILES (Canonical) | CC(=C)CCC1(C2=NC=NC2=NC=N1)N |
| SMILES (Isomeric) | CC(=C)CCC1(C2=NC=NC2=NC=N1)N |
| InChI | InChI=1S/C10H13N5/c1-7(2)3-4-10(11)8-9(13-5-12-8)14-6-15-10/h5-6H,1,3-4,11H2,2H3 |
| InChI Key | MXCGTVYKGJOTDP-UHFFFAOYSA-N |
| Popularity | 50 references in papers |
| Molecular Formula | C10H13N5 |
| Molecular Weight | 203.24 g/mol |
| Exact Mass | 203.11709544 g/mol |
| Topological Polar Surface Area (TPSA) | 75.50 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.92 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9929 | 99.29% |
| Caco-2 | - | 0.6527 | 65.27% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.6186 | 61.86% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.9000 | 90.00% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.8287 | 82.87% |
| P-glycoprotein inhibitior | - | 0.9783 | 97.83% |
| P-glycoprotein substrate | - | 0.7727 | 77.27% |
| CYP3A4 substrate | - | 0.5588 | 55.88% |
| CYP2C9 substrate | + | 0.5894 | 58.94% |
| CYP2D6 substrate | - | 0.8259 | 82.59% |
| CYP3A4 inhibition | - | 0.8764 | 87.64% |
| CYP2C9 inhibition | - | 0.7862 | 78.62% |
| CYP2C19 inhibition | - | 0.7915 | 79.15% |
| CYP2D6 inhibition | - | 0.8492 | 84.92% |
| CYP1A2 inhibition | + | 0.5267 | 52.67% |
| CYP2C8 inhibition | - | 0.8759 | 87.59% |
| CYP inhibitory promiscuity | - | 0.7851 | 78.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6319 | 63.19% |
| Eye corrosion | - | 0.9676 | 96.76% |
| Eye irritation | - | 0.8885 | 88.85% |
| Skin irritation | - | 0.6679 | 66.79% |
| Skin corrosion | - | 0.7949 | 79.49% |
| Ames mutagenesis | - | 0.7008 | 70.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6215 | 62.15% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.7644 | 76.44% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5299 | 52.99% |
| Acute Oral Toxicity (c) | III | 0.5449 | 54.49% |
| Estrogen receptor binding | - | 0.7264 | 72.64% |
| Androgen receptor binding | - | 0.5596 | 55.96% |
| Thyroid receptor binding | + | 0.5616 | 56.16% |
| Glucocorticoid receptor binding | - | 0.6829 | 68.29% |
| Aromatase binding | + | 0.5839 | 58.39% |
| PPAR gamma | - | 0.6640 | 66.40% |
| Honey bee toxicity | - | 0.9003 | 90.03% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.4266 | 42.66% |
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% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.80% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.01% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.75% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.71% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.30% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.57% | 98.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.75% | 90.24% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.20% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.13% | 96.00% |
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 | 23069021 |
| LOTUS | LTS0087626 |
| wikiData | Q105173970 |