Le-pyrrolopyrazine A
| Internal ID | f060064e-dbca-4708-99d5-755362800a08 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolopyrazines |
| IUPAC Name | 3-propan-2-yl-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H14N2O/c1-7(2)9-10(13)12-5-3-4-8(12)6-11-9/h6-7H,3-5H2,1-2H3 |
| InChI Key | QLJHYDBCMGWVJF-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H14N2O |
| Molecular Weight | 178.23 g/mol |
| Exact Mass | 178.110613074 g/mol |
| Topological Polar Surface Area (TPSA) | 32.70 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.31 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | + | 0.8476 | 84.76% |
| Blood Brain Barrier | + | 0.8788 | 87.88% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.8655 | 86.55% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.9487 | 94.87% |
| OATP1B3 inhibitior | + | 0.9498 | 94.98% |
| MATE1 inhibitior | - | 0.5600 | 56.00% |
| OCT2 inhibitior | - | 0.5164 | 51.64% |
| BSEP inhibitior | - | 0.9248 | 92.48% |
| P-glycoprotein inhibitior | - | 0.9627 | 96.27% |
| P-glycoprotein substrate | - | 0.9161 | 91.61% |
| CYP3A4 substrate | - | 0.5919 | 59.19% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| CYP3A4 inhibition | - | 0.7012 | 70.12% |
| CYP2C9 inhibition | - | 0.7865 | 78.65% |
| CYP2C19 inhibition | - | 0.7265 | 72.65% |
| CYP2D6 inhibition | - | 0.8808 | 88.08% |
| CYP1A2 inhibition | + | 0.9440 | 94.40% |
| CYP2C8 inhibition | - | 0.9771 | 97.71% |
| CYP inhibitory promiscuity | + | 0.6524 | 65.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7360 | 73.60% |
| Eye corrosion | - | 0.9751 | 97.51% |
| Eye irritation | + | 0.6000 | 60.00% |
| Skin irritation | - | 0.7412 | 74.12% |
| Skin corrosion | - | 0.8854 | 88.54% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6032 | 60.32% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.7677 | 76.77% |
| skin sensitisation | - | 0.8592 | 85.92% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.6475 | 64.75% |
| Acute Oral Toxicity (c) | III | 0.6577 | 65.77% |
| Estrogen receptor binding | - | 0.7902 | 79.02% |
| Androgen receptor binding | - | 0.8291 | 82.91% |
| Thyroid receptor binding | - | 0.7554 | 75.54% |
| Glucocorticoid receptor binding | - | 0.7328 | 73.28% |
| Aromatase binding | - | 0.7854 | 78.54% |
| PPAR gamma | - | 0.8236 | 82.36% |
| Honey bee toxicity | - | 0.9326 | 93.26% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.6636 | 66.36% |
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 | 96.36% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.70% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.34% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.09% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.02% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.43% | 95.89% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.82% | 99.18% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.27% | 94.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.54% | 90.08% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.00% | 93.99% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.98% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.62% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.46% | 99.23% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 80.88% | 95.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.00% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684509 |
| LOTUS | LTS0091992 |
| wikiData | Q105223617 |