NPs Basic Information
|
Name |
1-Decylpyrrolidin-2-one
|
| Molecular Formula | C14H27NO | |
| IUPAC Name* |
1-decylpyrrolidin-2-one
|
|
| SMILES |
CCCCCCCCCCN1CCCC1=O
|
|
| InChI |
InChI=1S/C14H27NO/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14(15)16/h2-13H2,1H3
|
|
| InChIKey |
ZRECPFOSZXDFDT-UHFFFAOYSA-N
|
|
| Synonyms |
1-Decylpyrrolidin-2-one; 55257-88-0; n-decyl-2-pyrrolidone; 1-Decyl-2-pyrrolidinone; 2-Pyrrolidinone, 1-decyl-; EINECS 259-555-4; decyl-2-pyrrolidinone; 1-Decyl-2-pyrrolizinone; 1-Decyl-2-pyrrolidinone #; 1-Decyl-azacyclopentan-2-one; SCHEMBL297738; 1-n-Decylazacyclopentan-2-one; DTXSID40203770
|
|
| CAS | 55257-88-0 | |
| PubChem CID | 171427 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 225.37 | ALogp: | 4.3 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.531 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.649 | MDCK Permeability: | 0.00001650 |
| Pgp-inhibitor: | 0.483 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.978 |
| 30% Bioavailability (F30%): | 0.973 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.976 | Plasma Protein Binding (PPB): | 90.14% |
| Volume Distribution (VD): | 0.926 | Fu: | 11.27% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.653 | CYP1A2-substrate: | 0.764 |
| CYP2C19-inhibitor: | 0.564 | CYP2C19-substrate: | 0.216 |
| CYP2C9-inhibitor: | 0.421 | CYP2C9-substrate: | 0.481 |
| CYP2D6-inhibitor: | 0.083 | CYP2D6-substrate: | 0.199 |
| CYP3A4-inhibitor: | 0.455 | CYP3A4-substrate: | 0.113 |
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ADMET: Excretion
| Clearance (CL): | 6.176 | Half-life (T1/2): | 0.29 |
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ADMET: Toxicity
| hERG Blockers: | 0.176 | Human Hepatotoxicity (H-HT): | 0.07 |
| Drug-inuced Liver Injury (DILI): | 0.17 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.068 | Maximum Recommended Daily Dose: | 0.051 |
| Skin Sensitization: | 0.932 | Carcinogencity: | 0.072 |
| Eye Corrosion: | 0.7 | Eye Irritation: | 0.909 |
| Respiratory Toxicity: | 0.169 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC000473 |  |
0.510 | D05ATI |  |
0.409 | ||
| ENC000502 |  |
0.510 | D03ZJE |  |
0.382 | ||
| ENC000275 |  |
0.509 | D0Z5SM |  |
0.370 | ||
| ENC000270 |  |
0.491 | D0Y8DP |  |
0.359 | ||
| ENC000556 |  |
0.491 | D0XN8C |  |
0.346 | ||
| ENC000277 |  |
0.482 | D07ILQ |  |
0.342 | ||
| ENC000274 |  |
0.481 | D0O1PH |  |
0.318 | ||
| ENC000273 |  |
0.481 | D02AXG |  |
0.308 | ||
| ENC000272 |  |
0.481 | D05QNO |  |
0.306 | ||
| ENC000621 |  |
0.481 | D0Q4YK |  |
0.304 | ||