(4S)-5-methyl-4-undecyl-3,4-dihydro-2H-pyrrole
| Internal ID | 4e305fee-6352-426d-887d-6f7f10b8ac6d |
| Taxonomy | Organoheterocyclic compounds > Pyrrolines |
| IUPAC Name | (4S)-5-methyl-4-undecyl-3,4-dihydro-2H-pyrrole |
| SMILES (Canonical) | CCCCCCCCCCCC1CCN=C1C |
| SMILES (Isomeric) | CCCCCCCCCCC[C@H]1CCN=C1C |
| InChI | InChI=1S/C16H31N/c1-3-4-5-6-7-8-9-10-11-12-16-13-14-17-15(16)2/h16H,3-14H2,1-2H3/t16-/m0/s1 |
| InChI Key | IKFDGHCSVKCHBZ-INIZCTEOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H31N |
| Molecular Weight | 237.42 g/mol |
| Exact Mass | 237.245649993 g/mol |
| Topological Polar Surface Area (TPSA) | 12.40 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.39 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9913 | 99.13% |
| Caco-2 | + | 0.9008 | 90.08% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.6038 | 60.38% |
| OATP2B1 inhibitior | - | 0.8474 | 84.74% |
| OATP1B1 inhibitior | + | 0.9600 | 96.00% |
| OATP1B3 inhibitior | + | 0.9458 | 94.58% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.4922 | 49.22% |
| P-glycoprotein inhibitior | - | 0.9180 | 91.80% |
| P-glycoprotein substrate | - | 0.7298 | 72.98% |
| CYP3A4 substrate | - | 0.5451 | 54.51% |
| CYP2C9 substrate | + | 0.6131 | 61.31% |
| CYP2D6 substrate | - | 0.7864 | 78.64% |
| CYP3A4 inhibition | - | 0.9599 | 95.99% |
| CYP2C9 inhibition | - | 0.8638 | 86.38% |
| CYP2C19 inhibition | - | 0.7686 | 76.86% |
| CYP2D6 inhibition | - | 0.6673 | 66.73% |
| CYP1A2 inhibition | - | 0.5333 | 53.33% |
| CYP2C8 inhibition | - | 0.8746 | 87.46% |
| CYP inhibitory promiscuity | - | 0.8673 | 86.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6347 | 63.47% |
| Eye corrosion | + | 0.6635 | 66.35% |
| Eye irritation | + | 0.8990 | 89.90% |
| Skin irritation | + | 0.5222 | 52.22% |
| Skin corrosion | + | 0.7547 | 75.47% |
| Ames mutagenesis | - | 0.8891 | 88.91% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7266 | 72.66% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5727 | 57.27% |
| skin sensitisation | - | 0.6465 | 64.65% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5457 | 54.57% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6038 | 60.38% |
| Acute Oral Toxicity (c) | III | 0.5793 | 57.93% |
| Estrogen receptor binding | - | 0.6234 | 62.34% |
| Androgen receptor binding | - | 0.7362 | 73.62% |
| Thyroid receptor binding | - | 0.5577 | 55.77% |
| Glucocorticoid receptor binding | - | 0.7730 | 77.30% |
| Aromatase binding | - | 0.7994 | 79.94% |
| PPAR gamma | - | 0.7650 | 76.50% |
| Honey bee toxicity | - | 0.9905 | 99.05% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.8592 | 85.92% |
| Fish aquatic toxicity | + | 0.8783 | 87.83% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 98.02% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.06% | 96.09% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 93.54% | 90.24% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.85% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.27% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.05% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.59% | 99.17% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.57% | 91.81% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.91% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.84% | 97.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.33% | 92.08% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.56% | 90.08% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.14% | 97.79% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.00% | 92.97% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163193866 |
| LOTUS | LTS0270020 |
| wikiData | Q105114343 |