1-(2-Hydroxyethyl)-2-(12-aminotridecyl)pyrrolidine
| Internal ID | 9d92f5b8-eb10-4dee-a1df-b0bbf7fbbc1b |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines > N-alkylpyrrolidines |
| IUPAC Name | 2-[2-(12-aminotridecyl)pyrrolidin-1-yl]ethanol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H40N2O/c1-18(20)12-9-7-5-3-2-4-6-8-10-13-19-14-11-15-21(19)16-17-22/h18-19,22H,2-17,20H2,1H3 |
| InChI Key | MVGRSNMDENOYIW-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H40N2O |
| Molecular Weight | 312.50 g/mol |
| Exact Mass | 312.314063904 g/mol |
| Topological Polar Surface Area (TPSA) | 49.50 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.08 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9646 | 96.46% |
| Caco-2 | + | 0.5401 | 54.01% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.9351 | 93.51% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.9631 | 96.31% |
| OATP1B3 inhibitior | + | 0.9444 | 94.44% |
| MATE1 inhibitior | - | 0.9212 | 92.12% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.6368 | 63.68% |
| P-glycoprotein inhibitior | - | 0.9162 | 91.62% |
| P-glycoprotein substrate | + | 0.5590 | 55.90% |
| CYP3A4 substrate | - | 0.5253 | 52.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.5209 | 52.09% |
| CYP3A4 inhibition | - | 0.9780 | 97.80% |
| CYP2C9 inhibition | - | 0.9440 | 94.40% |
| CYP2C19 inhibition | - | 0.8983 | 89.83% |
| CYP2D6 inhibition | - | 0.8930 | 89.30% |
| CYP1A2 inhibition | - | 0.9273 | 92.73% |
| CYP2C8 inhibition | - | 0.9793 | 97.93% |
| CYP inhibitory promiscuity | - | 0.9870 | 98.70% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5751 | 57.51% |
| Eye corrosion | + | 0.6651 | 66.51% |
| Eye irritation | - | 0.5783 | 57.83% |
| Skin irritation | - | 0.5461 | 54.61% |
| Skin corrosion | + | 0.8446 | 84.46% |
| Ames mutagenesis | - | 0.7854 | 78.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7171 | 71.71% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5053 | 50.53% |
| skin sensitisation | - | 0.8643 | 86.43% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8631 | 86.31% |
| Acute Oral Toxicity (c) | III | 0.7287 | 72.87% |
| Estrogen receptor binding | - | 0.6668 | 66.68% |
| Androgen receptor binding | - | 0.8295 | 82.95% |
| Thyroid receptor binding | - | 0.5719 | 57.19% |
| Glucocorticoid receptor binding | - | 0.6541 | 65.41% |
| Aromatase binding | - | 0.7068 | 70.68% |
| PPAR gamma | - | 0.8311 | 83.11% |
| Honey bee toxicity | - | 0.9645 | 96.45% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6797 | 67.97% |
| Fish aquatic toxicity | - | 0.8434 | 84.34% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.22% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.02% | 96.09% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 96.97% | 96.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.03% | 98.95% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.38% | 95.58% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.80% | 97.25% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.75% | 98.10% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 90.73% | 98.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.19% | 97.09% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 89.46% | 98.46% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.81% | 95.89% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 88.81% | 97.47% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.60% | 92.86% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.39% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.18% | 96.47% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 87.52% | 95.62% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 87.25% | 87.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.64% | 97.29% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.49% | 95.93% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 85.96% | 95.34% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.76% | 93.56% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.07% | 97.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.68% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.55% | 90.71% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 84.18% | 91.76% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 84.14% | 98.77% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 84.13% | 95.36% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.04% | 93.99% |
| CHEMBL3105 | P09874 | Poly [ADP-ribose] polymerase-1 | 83.52% | 93.90% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.21% | 95.17% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.11% | 90.24% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.09% | 90.08% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.37% | 93.18% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.77% | 100.00% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 80.38% | 96.67% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.32% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 54093136 |
| LOTUS | LTS0040104 |
| wikiData | Q105172996 |