NPs Basic Information
|
Name |
1-O-acetylglycerol
|
| Molecular Formula | C5H10O4 | |
| IUPAC Name* |
2,3-dihydroxypropylacetate
|
|
| SMILES |
CC(=O)OCC(O)CO
|
|
| InChI |
InChI=1S/C5H10O4/c1-4(7)9-3-5(8)2-6/h5-6,8H,2-3H2,1H3
|
|
| InChIKey |
KMZHZAAOEWVPSE-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: |
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|
|---|
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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: | 134.13 | ALogp: | -1.1 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 0 |
| Heavy Atoms: | 9 | QED Weighted: | 0.506 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.972 | MDCK Permeability: | 0.00452070 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.037 |
| Human Intestinal Absorption (HIA): | 0.207 | 20% Bioavailability (F20%): | 0.055 |
| 30% Bioavailability (F30%): | 0.109 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.232 | Plasma Protein Binding (PPB): | 12.62% |
| Volume Distribution (VD): | 0.542 | Fu: | 87.82% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.022 | CYP1A2-substrate: | 0.072 |
| CYP2C19-inhibitor: | 0.016 | CYP2C19-substrate: | 0.445 |
| CYP2C9-inhibitor: | 0.001 | CYP2C9-substrate: | 0.152 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.163 |
| CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.104 |
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ADMET: Excretion
| Clearance (CL): | 3.403 | Half-life (T1/2): | 0.885 |
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ADMET: Toxicity
| hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.047 |
| Drug-inuced Liver Injury (DILI): | 0.034 | AMES Toxicity: | 0.306 |
| Rat Oral Acute Toxicity: | 0.015 | Maximum Recommended Daily Dose: | 0.007 |
| Skin Sensitization: | 0.101 | Carcinogencity: | 0.05 |
| Eye Corrosion: | 0.009 | Eye Irritation: | 0.267 |
| Respiratory Toxicity: | 0.017 |
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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 | ||
| ENC000377 |  |
0.464 | D06QDR |  |
0.306 | ||
| ENC000416 |  |
0.438 | D0Q9HF |  |
0.297 | ||
| ENC000246 |  |
0.433 | D0Q6DX |  |
0.292 | ||
| ENC005228 |  |
0.388 | D02UDJ |  |
0.290 | ||
| ENC002928 |  |
0.388 | D08QGD |  |
0.276 | ||
| ENC002915 |  |
0.383 | D09KDV |  |
0.267 | ||
| ENC000312 |  |
0.357 | D0ZK8H |  |
0.265 | ||
| ENC000040 |  |
0.357 | D06HZY |  |
0.262 | ||
| ENC000603 |  |
0.353 | D0FN7J |  |
0.250 | ||
| ENC000211 |  |
0.341 | D0G8SQ |  |
0.250 | ||