6-Imino-1,3-dimethyl-6,9-dihydro-1H-purin-2(3H)-one
| Internal ID | ad82b9c8-6a73-4b89-bd79-399842aef7dd |
| Taxonomy | Organoheterocyclic compounds > Imidazopyrimidines > Purines and purine derivatives > Purinones |
| IUPAC Name | 6-imino-1,3-dimethyl-7H-purin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H9N5O/c1-11-5(8)4-6(10-3-9-4)12(2)7(11)13/h3,8H,1-2H3,(H,9,10) |
| InChI Key | SZMYTAKQGWDBJI-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C7H9N5O |
| Molecular Weight | 179.18 g/mol |
| Exact Mass | 179.08070993 g/mol |
| Topological Polar Surface Area (TPSA) | 76.10 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | -0.92 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| 671792-62-4 |
| 6-Imino-1,3-dimethyl-6,9-dihydro-1H-purin-2(3H)-one |
| CHEMBL526146 |
| 2H-Purin-2-one, 1,3,6,7-tetrahydro-6-imino-1,3-dimethyl- (9CI) |
| 6-amino-1,3-dimethyl-1H-purin-2(3H)-one |
| 6-Amino-1,3-dimethyl-1,3-dihydro-2H-purin-2-one |
| 6-imino-1,3-dimethyl-2,3,6,9-tetrahydro-1H-purin-2-one |
| 2H-Purin-2-one,1,3,6,7-tetrahydro-6-imino-1,3-dimethyl-(9ci) |
| 191614-40-1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9750 | 97.50% |
| Caco-2 | - | 0.7348 | 73.48% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.4524 | 45.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9636 | 96.36% |
| OATP1B3 inhibitior | + | 0.9458 | 94.58% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9339 | 93.39% |
| P-glycoprotein inhibitior | - | 0.9498 | 94.98% |
| P-glycoprotein substrate | - | 0.8570 | 85.70% |
| CYP3A4 substrate | - | 0.5713 | 57.13% |
| CYP2C9 substrate | - | 0.6020 | 60.20% |
| CYP2D6 substrate | - | 0.8776 | 87.76% |
| CYP3A4 inhibition | - | 0.9399 | 93.99% |
| CYP2C9 inhibition | - | 0.9296 | 92.96% |
| CYP2C19 inhibition | - | 0.8969 | 89.69% |
| CYP2D6 inhibition | - | 0.9168 | 91.68% |
| CYP1A2 inhibition | - | 0.5863 | 58.63% |
| CYP2C8 inhibition | - | 0.9766 | 97.66% |
| CYP inhibitory promiscuity | - | 0.9659 | 96.59% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5946 | 59.46% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | - | 0.8863 | 88.63% |
| Skin irritation | - | 0.7327 | 73.27% |
| Skin corrosion | - | 0.9476 | 94.76% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4417 | 44.17% |
| Micronuclear | + | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8972 | 89.72% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6636 | 66.36% |
| Acute Oral Toxicity (c) | II | 0.4422 | 44.22% |
| Estrogen receptor binding | - | 0.9270 | 92.70% |
| Androgen receptor binding | - | 0.6677 | 66.77% |
| Thyroid receptor binding | - | 0.5285 | 52.85% |
| Glucocorticoid receptor binding | - | 0.7653 | 76.53% |
| Aromatase binding | - | 0.6332 | 63.32% |
| PPAR gamma | - | 0.8960 | 89.60% |
| Honey bee toxicity | - | 0.9383 | 93.83% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.4209 | 42.09% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.44% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.42% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.80% | 93.40% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.89% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.24% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.82% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.61% | 99.23% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.34% | 93.65% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.30% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.15% | 94.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.08% | 90.00% |
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 | 135460090 |
| LOTUS | LTS0166750 |
| wikiData | Q105264265 |