Argvalin
| Internal ID | 6c49454f-ae26-44db-9645-c7615d994f3b |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrazines |
| IUPAC Name | 2-[3-(6-oxo-5-propan-2-yl-1H-pyrazin-2-yl)propyl]guanidine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H19N5O/c1-7(2)9-10(17)16-8(6-15-9)4-3-5-14-11(12)13/h6-7H,3-5H2,1-2H3,(H,16,17)(H4,12,13,14) |
| InChI Key | JFWUBUQYKZHEIA-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C11H19N5O |
| Molecular Weight | 237.30 g/mol |
| Exact Mass | 237.15896025 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | 0.10 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| 52159-72-5 |
| NSC 221020 |
| DTXSID60966517 |
| NSC221020 |
| NSC-221020 |
| 6-(3-Guanidinopropyl)-3-isopropyl-2(1H)-pyrazinone |
| N-{3-[6-Oxo-5-(propan-2-yl)-1,6-dihydropyrazin-2-yl]propyl}guanidine |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | + | 0.5390 | 53.90% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7270 | 72.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9216 | 92.16% |
| OATP1B3 inhibitior | + | 0.9463 | 94.63% |
| MATE1 inhibitior | - | 0.5200 | 52.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.7599 | 75.99% |
| P-glycoprotein inhibitior | - | 0.9542 | 95.42% |
| P-glycoprotein substrate | - | 0.8117 | 81.17% |
| CYP3A4 substrate | - | 0.5758 | 57.58% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.8754 | 87.54% |
| CYP3A4 inhibition | - | 0.9578 | 95.78% |
| CYP2C9 inhibition | - | 0.9199 | 91.99% |
| CYP2C19 inhibition | - | 0.8912 | 89.12% |
| CYP2D6 inhibition | - | 0.9076 | 90.76% |
| CYP1A2 inhibition | - | 0.7765 | 77.65% |
| CYP2C8 inhibition | - | 0.9359 | 93.59% |
| CYP inhibitory promiscuity | - | 0.9683 | 96.83% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6483 | 64.83% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.9224 | 92.24% |
| Skin irritation | - | 0.7611 | 76.11% |
| Skin corrosion | - | 0.9081 | 90.81% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6455 | 64.55% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5802 | 58.02% |
| skin sensitisation | - | 0.8437 | 84.37% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.5807 | 58.07% |
| Acute Oral Toxicity (c) | III | 0.6758 | 67.58% |
| Estrogen receptor binding | - | 0.7125 | 71.25% |
| Androgen receptor binding | - | 0.8432 | 84.32% |
| Thyroid receptor binding | + | 0.6057 | 60.57% |
| Glucocorticoid receptor binding | - | 0.4880 | 48.80% |
| Aromatase binding | + | 0.5625 | 56.25% |
| PPAR gamma | - | 0.7107 | 71.07% |
| Honey bee toxicity | - | 0.9553 | 95.53% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.9360 | 93.60% |
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 | 98.11% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.73% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.56% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.64% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.42% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.85% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.86% | 94.73% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 90.00% | 97.88% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.70% | 94.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.04% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.98% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.87% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.52% | 95.56% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 86.28% | 87.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.94% | 86.33% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 85.24% | 97.23% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.43% | 86.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.21% | 90.00% |
| CHEMBL2424504 | P29375 | Lysine-specific demethylase 5A | 81.71% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.74% | 96.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.59% | 98.59% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 99359 |
| LOTUS | LTS0176014 |
| wikiData | Q77380549 |