Le-pyrrolopyrazine B
| Internal ID | c8aaaec7-b6d3-43f2-a8fd-b55a3e21cbbd |
| Taxonomy | Organoheterocyclic compounds > Pyrrolopyrazines |
| IUPAC Name | 3-(2-methylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H16N2O/c1-8(2)6-10-11(14)13-5-3-4-9(13)7-12-10/h7-8H,3-6H2,1-2H3 |
| InChI Key | AVIMCWMLFNLXJX-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H16N2O |
| Molecular Weight | 192.26 g/mol |
| Exact Mass | 192.126263138 g/mol |
| Topological Polar Surface Area (TPSA) | 32.70 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.39 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | + | 0.7886 | 78.86% |
| Blood Brain Barrier | + | 0.8788 | 87.88% |
| Human oral bioavailability | + | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.8714 | 87.14% |
| OATP2B1 inhibitior | - | 0.8499 | 84.99% |
| OATP1B1 inhibitior | + | 0.9390 | 93.90% |
| OATP1B3 inhibitior | + | 0.9465 | 94.65% |
| MATE1 inhibitior | - | 0.5600 | 56.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.8131 | 81.31% |
| P-glycoprotein inhibitior | - | 0.9493 | 94.93% |
| P-glycoprotein substrate | - | 0.8073 | 80.73% |
| CYP3A4 substrate | - | 0.5729 | 57.29% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| CYP3A4 inhibition | - | 0.5153 | 51.53% |
| CYP2C9 inhibition | + | 0.5349 | 53.49% |
| CYP2C19 inhibition | + | 0.5787 | 57.87% |
| CYP2D6 inhibition | - | 0.8017 | 80.17% |
| CYP1A2 inhibition | + | 0.8885 | 88.85% |
| CYP2C8 inhibition | - | 0.9630 | 96.30% |
| CYP inhibitory promiscuity | + | 0.7743 | 77.43% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7484 | 74.84% |
| Eye corrosion | - | 0.9785 | 97.85% |
| Eye irritation | - | 0.7942 | 79.42% |
| Skin irritation | - | 0.7568 | 75.68% |
| Skin corrosion | - | 0.8499 | 84.99% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6605 | 66.05% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.7219 | 72.19% |
| skin sensitisation | - | 0.8495 | 84.95% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6780 | 67.80% |
| Acute Oral Toxicity (c) | III | 0.6817 | 68.17% |
| Estrogen receptor binding | - | 0.8283 | 82.83% |
| Androgen receptor binding | - | 0.7817 | 78.17% |
| Thyroid receptor binding | + | 0.5704 | 57.04% |
| Glucocorticoid receptor binding | - | 0.7837 | 78.37% |
| Aromatase binding | - | 0.7985 | 79.85% |
| PPAR gamma | - | 0.6448 | 64.48% |
| Honey bee toxicity | - | 0.9328 | 93.28% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.6594 | 65.94% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.95% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.79% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.17% | 93.40% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.78% | 85.14% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 89.74% | 95.34% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.15% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.12% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.72% | 90.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.78% | 90.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.45% | 86.33% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.61% | 93.10% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.41% | 94.00% |
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 | 146684510 |
| LOTUS | LTS0222236 |
| wikiData | Q104919523 |