NPs Basic Information
|
Name |
4-hydroxyphenethyl 5′-oxopyrrolidine-2′-carboxylate
|
| Molecular Formula | C13H15NO4 | |
| IUPAC Name* |
2-(4-hydroxyphenyl)ethyl5-oxopyrrolidine-2-carboxylate
|
|
| SMILES |
O=C1CCC(C(=O)OCCc2ccc(O)cc2)N1
|
|
| InChI |
InChI=1S/C13H15NO4/c15-10-3-1-9(2-4-10)7-8-18-13(17)11-5-6-12(16)14-11/h1-4,11,15H,5-8H2,(H,14,16)
|
|
| InChIKey |
HWKORUHXNINCAJ-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 249.27 | ALogp: | 0.8 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 75.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.785 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.905 | MDCK Permeability: | 0.00000653 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.328 | 20% Bioavailability (F20%): | 0.988 |
| 30% Bioavailability (F30%): | 0.975 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.075 | Plasma Protein Binding (PPB): | 71.01% |
| Volume Distribution (VD): | 2.073 | Fu: | 31.96% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.044 | CYP1A2-substrate: | 0.298 |
| CYP2C19-inhibitor: | 0.17 | CYP2C19-substrate: | 0.065 |
| CYP2C9-inhibitor: | 0.065 | CYP2C9-substrate: | 0.94 |
| CYP2D6-inhibitor: | 0.105 | CYP2D6-substrate: | 0.811 |
| CYP3A4-inhibitor: | 0.037 | CYP3A4-substrate: | 0.175 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 6.331 | Half-life (T1/2): | 0.894 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.03 | Human Hepatotoxicity (H-HT): | 0.197 |
| Drug-inuced Liver Injury (DILI): | 0.133 | AMES Toxicity: | 0.086 |
| Rat Oral Acute Toxicity: | 0.604 | Maximum Recommended Daily Dose: | 0.053 |
| Skin Sensitization: | 0.225 | Carcinogencity: | 0.4 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.927 |
| Respiratory Toxicity: | 0.276 |
——————————————————————————————————————————
*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 | ||
| ENC001422 |  |
0.554 | D0S2BV |  |
0.388 | ||
| ENC005816 |  |
0.521 | D01CRB |  |
0.365 | ||
| ENC005812 |  |
0.508 | D0B3QM |  |
0.354 | ||
| ENC005811 |  |
0.508 | D0W1RY |  |
0.323 | ||
| ENC005814 |  |
0.438 | D0YH0N |  |
0.321 | ||
| ENC005813 |  |
0.438 | D0U5QK |  |
0.306 | ||
| ENC000870 |  |
0.426 | D0A6CQ |  |
0.284 | ||
| ENC005600 |  |
0.421 | D03ROX |  |
0.284 | ||
| ENC002602 |  |
0.421 | D03UOT |  |
0.281 | ||
| ENC000350 |  |
0.411 | D02HXS |  |
0.280 | ||