NPs Basic Information
|
Name |
5-(3-Hydroxypropyl)pyrrolidin-2-one
|
| Molecular Formula | C7H13NO2 | |
| IUPAC Name* |
5-(3-hydroxypropyl)pyrrolidin-2-one
|
|
| SMILES |
C1CC(=O)NC1CCCO
|
|
| InChI |
InChI=1S/C7H13NO2/c9-5-1-2-6-3-4-7(10)8-6/h6,9H,1-5H2,(H,8,10)
|
|
| InChIKey |
CJGLHMSXEHVWKR-UHFFFAOYSA-N
|
|
| Synonyms |
5-(3-hydroxypropyl)pyrrolidin-2-one; 80243-73-8; Pyrrolidin-5-one, 2-[3-hydroxypropyl]-; AKOS006354599; 5-(3-Hydroxypropyl)-2-pyrrolidinone #; DA-38695; Pyrrolidine-5-one, 2-[3-hydroxypropyl]-; F2147-7988
|
|
| CAS | NA | |
| PubChem CID | 558386 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 143.18 | ALogp: | -0.3 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 10 | QED Weighted: | 0.602 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.508 | MDCK Permeability: | 0.00023318 |
| Pgp-inhibitor: | 0.021 | Pgp-substrate: | 0.032 |
| Human Intestinal Absorption (HIA): | 0.044 | 20% Bioavailability (F20%): | 0.013 |
| 30% Bioavailability (F30%): | 0.183 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.97 | Plasma Protein Binding (PPB): | 9.13% |
| Volume Distribution (VD): | 0.732 | Fu: | 84.39% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.026 | CYP1A2-substrate: | 0.239 |
| CYP2C19-inhibitor: | 0.028 | CYP2C19-substrate: | 0.186 |
| CYP2C9-inhibitor: | 0.012 | CYP2C9-substrate: | 0.323 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.136 |
| CYP3A4-inhibitor: | 0.009 | CYP3A4-substrate: | 0.212 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 6.72 | Half-life (T1/2): | 0.801 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.184 |
| Drug-inuced Liver Injury (DILI): | 0.063 | AMES Toxicity: | 0.022 |
| Rat Oral Acute Toxicity: | 0.017 | Maximum Recommended Daily Dose: | 0.037 |
| Skin Sensitization: | 0.525 | Carcinogencity: | 0.179 |
| Eye Corrosion: | 0.011 | Eye Irritation: | 0.437 |
| Respiratory Toxicity: | 0.042 |
——————————————————————————————————————————
*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 | ||
| ENC005480 |  |
0.288 | D0YH0N |  |
0.254 | ||
| ENC000525 |  |
0.283 | D0EP8X |  |
0.243 | ||
| ENC003364 |  |
0.268 | D0P4MT |  |
0.221 | ||
| ENC000899 |  |
0.255 | D03CHT |  |
0.188 | ||
| ENC005481 |  |
0.255 | D0Z8AA |  |
0.176 | ||
| ENC005815 |  |
0.254 | D0CT4D |  |
0.172 | ||
| ENC000017 |  |
0.242 | D0Z8SF |  |
0.170 | ||
| ENC004979 |  |
0.238 | D0Z9QR |  |
0.167 | ||
| ENC003976 |  |
0.225 | D06FDR |  |
0.167 | ||
| ENC004536 |  |
0.224 | D0Z4BV |  |
0.163 | ||