(2R,5S)-2-Butyl-5-propylpyrrolidine
| Internal ID | 8a2a2e0c-5086-4100-bda7-802312aaa4db |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines |
| IUPAC Name | (2R,5S)-2-butyl-5-propylpyrrolidine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H23N/c1-3-5-7-11-9-8-10(12-11)6-4-2/h10-12H,3-9H2,1-2H3/t10-,11+/m0/s1 |
| InChI Key | ZYYRGIIKYRSMCS-WDEREUQCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H23N |
| Molecular Weight | 169.31 g/mol |
| Exact Mass | 169.183049738 g/mol |
| Topological Polar Surface Area (TPSA) | 12.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.10 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| 1228603-87-9 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9069 | 90.69% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Lysosomes | 0.8619 | 86.19% |
| OATP2B1 inhibitior | - | 0.8378 | 83.78% |
| OATP1B1 inhibitior | + | 0.9564 | 95.64% |
| OATP1B3 inhibitior | + | 0.9422 | 94.22% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.8363 | 83.63% |
| P-glycoprotein inhibitior | - | 0.9600 | 96.00% |
| P-glycoprotein substrate | - | 0.6039 | 60.39% |
| CYP3A4 substrate | - | 0.6408 | 64.08% |
| CYP2C9 substrate | - | 0.8070 | 80.70% |
| CYP2D6 substrate | + | 0.5435 | 54.35% |
| CYP3A4 inhibition | - | 0.9720 | 97.20% |
| CYP2C9 inhibition | - | 0.8612 | 86.12% |
| CYP2C19 inhibition | - | 0.7955 | 79.55% |
| CYP2D6 inhibition | - | 0.7743 | 77.43% |
| CYP1A2 inhibition | - | 0.6771 | 67.71% |
| CYP2C8 inhibition | - | 0.8950 | 89.50% |
| CYP inhibitory promiscuity | - | 0.7706 | 77.06% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6732 | 67.32% |
| Eye corrosion | + | 0.7939 | 79.39% |
| Eye irritation | + | 0.8421 | 84.21% |
| Skin irritation | + | 0.6075 | 60.75% |
| Skin corrosion | + | 0.7598 | 75.98% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6454 | 64.54% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6729 | 67.29% |
| skin sensitisation | - | 0.7084 | 70.84% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.4718 | 47.18% |
| Acute Oral Toxicity (c) | III | 0.4761 | 47.61% |
| Estrogen receptor binding | - | 0.7771 | 77.71% |
| Androgen receptor binding | - | 0.7942 | 79.42% |
| Thyroid receptor binding | - | 0.7584 | 75.84% |
| Glucocorticoid receptor binding | - | 0.8739 | 87.39% |
| Aromatase binding | - | 0.8169 | 81.69% |
| PPAR gamma | - | 0.8402 | 84.02% |
| Honey bee toxicity | - | 0.9754 | 97.54% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5652 | 56.52% |
| Fish aquatic toxicity | + | 0.8705 | 87.05% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.03% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.67% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.99% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.77% | 97.09% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 91.59% | 94.55% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.50% | 97.79% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.56% | 92.86% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.02% | 94.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.21% | 97.29% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.75% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.55% | 95.93% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.52% | 97.64% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 83.38% | 99.18% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.19% | 96.95% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 82.93% | 90.24% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.75% | 98.03% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.14% | 91.81% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.09% | 98.59% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.01% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16109754 |
| LOTUS | LTS0140281 |
| wikiData | Q105386572 |