2-(1-m Ethyl-2-pyrrolidinyl)-1-phenyle thanol
| Internal ID | 0fe24b79-f7cd-4121-8a3f-28e853234698 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Aralkylamines |
| IUPAC Name | 2-(1-methylpyrrolidin-2-yl)-1-phenylethanol |
| SMILES (Canonical) | CN1CCCC1CC(C2=CC=CC=C2)O |
| SMILES (Isomeric) | CN1CCCC1CC(C2=CC=CC=C2)O |
| InChI | InChI=1S/C13H19NO/c1-14-9-5-8-12(14)10-13(15)11-6-3-2-4-7-11/h2-4,6-7,12-13,15H,5,8-10H2,1H3 |
| InChI Key | HSNKJGULIIPHCI-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H19NO |
| Molecular Weight | 205.30 g/mol |
| Exact Mass | 205.146664230 g/mol |
| Topological Polar Surface Area (TPSA) | 23.50 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.20 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 2-(1-m ethyl-2-pyrrolidinyl)-1-phenyle thanol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9799 | 97.99% |
| Caco-2 | + | 0.9722 | 97.22% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.4716 | 47.16% |
| OATP2B1 inhibitior | - | 0.8618 | 86.18% |
| OATP1B1 inhibitior | + | 0.9578 | 95.78% |
| OATP1B3 inhibitior | + | 0.9441 | 94.41% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.9079 | 90.79% |
| P-glycoprotein inhibitior | - | 0.9886 | 98.86% |
| P-glycoprotein substrate | - | 0.7157 | 71.57% |
| CYP3A4 substrate | - | 0.6597 | 65.97% |
| CYP2C9 substrate | - | 0.6306 | 63.06% |
| CYP2D6 substrate | + | 0.7717 | 77.17% |
| CYP3A4 inhibition | - | 0.9776 | 97.76% |
| CYP2C9 inhibition | - | 0.9521 | 95.21% |
| CYP2C19 inhibition | - | 0.8097 | 80.97% |
| CYP2D6 inhibition | - | 0.5998 | 59.98% |
| CYP1A2 inhibition | - | 0.8074 | 80.74% |
| CYP2C8 inhibition | - | 0.9718 | 97.18% |
| CYP inhibitory promiscuity | - | 0.9744 | 97.44% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6550 | 65.50% |
| Eye corrosion | - | 0.9655 | 96.55% |
| Eye irritation | - | 0.9824 | 98.24% |
| Skin irritation | - | 0.5524 | 55.24% |
| Skin corrosion | + | 0.5520 | 55.20% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4503 | 45.03% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6506 | 65.06% |
| skin sensitisation | - | 0.8691 | 86.91% |
| Respiratory toxicity | + | 0.9667 | 96.67% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.9575 | 95.75% |
| Acute Oral Toxicity (c) | III | 0.6140 | 61.40% |
| Estrogen receptor binding | - | 0.7349 | 73.49% |
| Androgen receptor binding | - | 0.8464 | 84.64% |
| Thyroid receptor binding | - | 0.7894 | 78.94% |
| Glucocorticoid receptor binding | - | 0.8014 | 80.14% |
| Aromatase binding | - | 0.8454 | 84.54% |
| PPAR gamma | - | 0.8665 | 86.65% |
| Honey bee toxicity | - | 0.9358 | 93.58% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.5691 | 56.91% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.00% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.66% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.21% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.16% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.32% | 95.56% |
| CHEMBL240 | Q12809 | HERG | 91.58% | 89.76% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.71% | 97.25% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 86.03% | 93.81% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.70% | 95.89% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.91% | 99.18% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.64% | 93.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.58% | 90.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.22% | 89.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.44% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
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| PubChem | 53894122 |
| LOTUS | LTS0190077 |
| wikiData | Q105033146 |