Le-pyrrolopyrazine C
| Internal ID | 8082fd98-a99e-4bae-84bc-124458f8a696 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolopyrazines |
| IUPAC Name | 3-[(2S)-butan-2-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-4-one |
| SMILES (Canonical) | CCC(C)C1=NC=C2CCCN2C1=O |
| SMILES (Isomeric) | CC[C@H](C)C1=NC=C2CCCN2C1=O |
| InChI | InChI=1S/C11H16N2O/c1-3-8(2)10-11(14)13-6-4-5-9(13)7-12-10/h7-8H,3-6H2,1-2H3/t8-/m0/s1 |
| InChI Key | JLBGOBGPJDDRBL-QMMMGPOBSA-N |
| Popularity | 0 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 | 1.30 |
| Atomic LogP (AlogP) | 1.70 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | + | 0.8609 | 86.09% |
| Blood Brain Barrier | + | 0.9288 | 92.88% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7863 | 78.63% |
| OATP2B1 inhibitior | - | 0.8531 | 85.31% |
| OATP1B1 inhibitior | + | 0.9334 | 93.34% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 0.5600 | 56.00% |
| OCT2 inhibitior | - | 0.5664 | 56.64% |
| BSEP inhibitior | - | 0.7396 | 73.96% |
| P-glycoprotein inhibitior | - | 0.9404 | 94.04% |
| P-glycoprotein substrate | - | 0.8601 | 86.01% |
| CYP3A4 substrate | - | 0.5999 | 59.99% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| CYP3A4 inhibition | - | 0.7626 | 76.26% |
| CYP2C9 inhibition | - | 0.6891 | 68.91% |
| CYP2C19 inhibition | - | 0.6325 | 63.25% |
| CYP2D6 inhibition | - | 0.8037 | 80.37% |
| CYP1A2 inhibition | + | 0.9487 | 94.87% |
| CYP2C8 inhibition | - | 0.9619 | 96.19% |
| CYP inhibitory promiscuity | + | 0.6676 | 66.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7228 | 72.28% |
| Eye corrosion | - | 0.9808 | 98.08% |
| Eye irritation | - | 0.8014 | 80.14% |
| Skin irritation | - | 0.7547 | 75.47% |
| Skin corrosion | - | 0.8692 | 86.92% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6319 | 63.19% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8480 | 84.80% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.5692 | 56.92% |
| Acute Oral Toxicity (c) | III | 0.5804 | 58.04% |
| Estrogen receptor binding | - | 0.5665 | 56.65% |
| Androgen receptor binding | - | 0.8304 | 83.04% |
| Thyroid receptor binding | - | 0.5125 | 51.25% |
| Glucocorticoid receptor binding | - | 0.6946 | 69.46% |
| Aromatase binding | - | 0.7838 | 78.38% |
| PPAR gamma | - | 0.7550 | 75.50% |
| Honey bee toxicity | - | 0.9579 | 95.79% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.5086 | 50.86% |
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 | 97.60% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.96% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.17% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.04% | 95.56% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 89.07% | 95.34% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.91% | 99.18% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.51% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.08% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.80% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.75% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.17% | 86.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.02% | 90.08% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.01% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684511 |
| LOTUS | LTS0238298 |
| wikiData | Q105130603 |