CID 20262479
| Internal ID | 833d064a-d886-4f6f-8612-1fce372bf5b0 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines |
| IUPAC Name | pyrrolidine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/2C4H9N/c2*1-2-4-5-3-1/h2*5H,1-4H2 |
| InChI Key | GXVKHKJETWAWRR-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C8H18N2 |
| Molecular Weight | 142.24 g/mol |
| Exact Mass | 142.146998583 g/mol |
| Topological Polar Surface Area (TPSA) | 24.10 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.74 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9610 | 96.10% |
| Caco-2 | + | 0.7225 | 72.25% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Lysosomes | 0.8167 | 81.67% |
| OATP2B1 inhibitior | - | 0.8684 | 86.84% |
| OATP1B1 inhibitior | + | 0.9783 | 97.83% |
| OATP1B3 inhibitior | + | 0.9511 | 95.11% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.9712 | 97.12% |
| P-glycoprotein inhibitior | - | 0.9847 | 98.47% |
| P-glycoprotein substrate | - | 0.9897 | 98.97% |
| CYP3A4 substrate | - | 0.8528 | 85.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.5330 | 53.30% |
| CYP3A4 inhibition | - | 0.9819 | 98.19% |
| CYP2C9 inhibition | - | 0.9447 | 94.47% |
| CYP2C19 inhibition | - | 0.9498 | 94.98% |
| CYP2D6 inhibition | - | 0.9034 | 90.34% |
| CYP1A2 inhibition | - | 0.8504 | 85.04% |
| CYP2C8 inhibition | - | 0.9980 | 99.80% |
| CYP inhibitory promiscuity | - | 0.9403 | 94.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5774 | 57.74% |
| Eye corrosion | + | 0.8874 | 88.74% |
| Eye irritation | + | 0.9938 | 99.38% |
| Skin irritation | + | 0.6803 | 68.03% |
| Skin corrosion | + | 0.9169 | 91.69% |
| Ames mutagenesis | - | 1.0000 | 100.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7687 | 76.87% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8270 | 82.70% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5248 | 52.48% |
| Acute Oral Toxicity (c) | II | 0.5519 | 55.19% |
| Estrogen receptor binding | - | 0.9024 | 90.24% |
| Androgen receptor binding | - | 0.8836 | 88.36% |
| Thyroid receptor binding | - | 0.8396 | 83.96% |
| Glucocorticoid receptor binding | - | 0.9089 | 90.89% |
| Aromatase binding | - | 0.8248 | 82.48% |
| PPAR gamma | - | 0.9041 | 90.41% |
| Honey bee toxicity | - | 0.9014 | 90.14% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.9568 | 95.68% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.59% | 97.09% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 90.61% | 94.55% |
| CHEMBL228 | P31645 | Serotonin transporter | 83.80% | 95.51% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 80.49% | 95.92% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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