2-Butyl-5-heptylpyrrolidine
| Internal ID | caed47ab-eb92-43ff-83c0-6add30b841de |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines |
| IUPAC Name | 2-butyl-5-heptylpyrrolidine |
| SMILES (Canonical) | CCCCCCCC1CCC(N1)CCCC |
| SMILES (Isomeric) | CCCCCCCC1CCC(N1)CCCC |
| InChI | InChI=1S/C15H31N/c1-3-5-7-8-9-11-15-13-12-14(16-15)10-6-4-2/h14-16H,3-13H2,1-2H3 |
| InChI Key | FIXZYWKWWCBXRZ-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C15H31N |
| Molecular Weight | 225.41 g/mol |
| Exact Mass | 225.245649993 g/mol |
| Topological Polar Surface Area (TPSA) | 12.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 4.66 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| Pyrrolidine, 2-butyl-5-heptyl- |
| 61772-92-7 |
| SCHEMBL8818981 |
| DTXSID30342369 |
| FIXZYWKWWCBXRZ-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8596 | 85.96% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.8619 | 86.19% |
| OATP2B1 inhibitior | - | 0.8467 | 84.67% |
| OATP1B1 inhibitior | + | 0.9581 | 95.81% |
| OATP1B3 inhibitior | + | 0.9422 | 94.22% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.6897 | 68.97% |
| P-glycoprotein inhibitior | - | 0.9374 | 93.74% |
| P-glycoprotein substrate | - | 0.6138 | 61.38% |
| CYP3A4 substrate | - | 0.6189 | 61.89% |
| 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 | - | 0.8415 | 84.15% |
| 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 | + | 0.6044 | 60.44% |
| Skin irritation | + | 0.6075 | 60.75% |
| Skin corrosion | + | 0.7598 | 75.98% |
| Ames mutagenesis | - | 0.9154 | 91.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5949 | 59.49% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.7280 | 72.80% |
| skin sensitisation | - | 0.7084 | 70.84% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5727 | 57.27% |
| Acute Oral Toxicity (c) | III | 0.4761 | 47.61% |
| Estrogen receptor binding | - | 0.5941 | 59.41% |
| Androgen receptor binding | - | 0.7258 | 72.58% |
| Thyroid receptor binding | - | 0.5359 | 53.59% |
| Glucocorticoid receptor binding | - | 0.8019 | 80.19% |
| Aromatase binding | - | 0.6379 | 63.79% |
| PPAR gamma | - | 0.7118 | 71.18% |
| Honey bee toxicity | - | 0.9771 | 97.71% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.8090 | 80.90% |
| 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 |
|---|---|---|---|---|
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 95.64% | 90.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.36% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.16% | 97.25% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.09% | 92.86% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.71% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.78% | 97.79% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.31% | 97.29% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 91.99% | 94.55% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.77% | 97.09% |
| CHEMBL240 | Q12809 | HERG | 91.29% | 89.76% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.51% | 92.08% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 89.00% | 91.81% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.66% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.47% | 95.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.16% | 98.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.41% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.63% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.62% | 90.08% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.52% | 97.64% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.31% | 96.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.20% | 89.63% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.82% | 93.67% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.05% | 99.18% |
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 | 581131 |
| LOTUS | LTS0113530 |
| wikiData | Q82113108 |