CID 11969829
| Internal ID | 1cccb5c6-e924-4cb8-bbcc-f085393adb08 |
| Taxonomy | Organoheterocyclic compounds > Piperazinopiperidines |
| IUPAC Name | (3S,9aR)-3-benzyl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18N2O2/c18-14-13-8-4-5-9-17(13)15(19)12(16-14)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,16,18)/t12-,13+/m0/s1 |
| InChI Key | KBROKGQCALWRSB-QWHCGFSZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H18N2O2 |
| Molecular Weight | 258.32 g/mol |
| Exact Mass | 258.136827821 g/mol |
| Topological Polar Surface Area (TPSA) | 49.40 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.11 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| CHEBI:224923 |
| NSC-626873 |
| (3S,9aR)-3-benzyl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9713 | 97.13% |
| Caco-2 | + | 0.8008 | 80.08% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8193 | 81.93% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9348 | 93.48% |
| OATP1B3 inhibitior | + | 0.9476 | 94.76% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5864 | 58.64% |
| BSEP inhibitior | - | 0.7528 | 75.28% |
| P-glycoprotein inhibitior | - | 0.9099 | 90.99% |
| P-glycoprotein substrate | - | 0.6115 | 61.15% |
| CYP3A4 substrate | - | 0.5113 | 51.13% |
| CYP2C9 substrate | - | 0.6265 | 62.65% |
| CYP2D6 substrate | - | 0.7449 | 74.49% |
| CYP3A4 inhibition | + | 0.5392 | 53.92% |
| CYP2C9 inhibition | - | 0.7570 | 75.70% |
| CYP2C19 inhibition | + | 0.7730 | 77.30% |
| CYP2D6 inhibition | - | 0.8879 | 88.79% |
| CYP1A2 inhibition | - | 0.8012 | 80.12% |
| CYP2C8 inhibition | - | 0.8480 | 84.80% |
| CYP inhibitory promiscuity | - | 0.6659 | 66.59% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7225 | 72.25% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9954 | 99.54% |
| Skin irritation | - | 0.7599 | 75.99% |
| Skin corrosion | - | 0.9379 | 93.79% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4010 | 40.10% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6195 | 61.95% |
| skin sensitisation | - | 0.9241 | 92.41% |
| Respiratory toxicity | + | 0.9333 | 93.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.5133 | 51.33% |
| Acute Oral Toxicity (c) | III | 0.4711 | 47.11% |
| Estrogen receptor binding | - | 0.7538 | 75.38% |
| Androgen receptor binding | - | 0.6176 | 61.76% |
| Thyroid receptor binding | - | 0.8255 | 82.55% |
| Glucocorticoid receptor binding | - | 0.5960 | 59.60% |
| Aromatase binding | + | 0.7261 | 72.61% |
| PPAR gamma | - | 0.7608 | 76.08% |
| Honey bee toxicity | - | 0.9417 | 94.17% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.6070 | 60.70% |
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 | 99.08% | 98.95% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.47% | 97.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.18% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.62% | 95.56% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 92.25% | 92.97% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 90.91% | 97.05% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.36% | 93.03% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 89.32% | 91.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.67% | 95.89% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 87.48% | 91.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.53% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.13% | 93.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 84.82% | 96.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.79% | 94.45% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.72% | 92.67% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.19% | 85.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.54% | 90.08% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.43% | 82.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11969829 |
| LOTUS | LTS0224464 |
| wikiData | Q105138494 |