NPs Basic Information
|
Name |
2,3-Dihydroxypropyl phenylacetate
|
| Molecular Formula | C11H14O4 | |
| IUPAC Name* |
2,3-dihydroxypropyl 2-phenylacetate
|
|
| SMILES |
C1=CC=C(C=C1)CC(=O)OCC(CO)O
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|
| InChI |
InChI=1S/C11H14O4/c12-7-10(13)8-15-11(14)6-9-4-2-1-3-5-9/h1-5,10,12-13H,6-8H2
|
|
| InChIKey |
CANHRSQDYAGCEB-UHFFFAOYSA-N
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|
| Synonyms |
1-O-(Phenylacetyl)glycerol; glycerol phenylacetate; 516484-04-1; DTXSID40789423; 2,3-Dihydroxypropyl phenylacetate
|
|
| CAS | 516484-04-1 | |
| PubChem CID | 71366046 | |
| 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: | 210.23 | ALogp: | 0.6 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.695 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.863 | MDCK Permeability: | 0.00048319 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.079 |
| Human Intestinal Absorption (HIA): | 0.332 | 20% Bioavailability (F20%): | 0.029 |
| 30% Bioavailability (F30%): | 0.311 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.606 | Plasma Protein Binding (PPB): | 34.35% |
| Volume Distribution (VD): | 0.633 | Fu: | 65.11% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.058 | CYP1A2-substrate: | 0.064 |
| CYP2C19-inhibitor: | 0.035 | CYP2C19-substrate: | 0.279 |
| CYP2C9-inhibitor: | 0.012 | CYP2C9-substrate: | 0.114 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.155 |
| CYP3A4-inhibitor: | 0.019 | CYP3A4-substrate: | 0.348 |
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ADMET: Excretion
| Clearance (CL): | 8.951 | Half-life (T1/2): | 0.931 |
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ADMET: Toxicity
| hERG Blockers: | 0.082 | Human Hepatotoxicity (H-HT): | 0.077 |
| Drug-inuced Liver Injury (DILI): | 0.34 | AMES Toxicity: | 0.273 |
| Rat Oral Acute Toxicity: | 0.028 | Maximum Recommended Daily Dose: | 0.004 |
| Skin Sensitization: | 0.278 | Carcinogencity: | 0.175 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.068 |
| Respiratory Toxicity: | 0.019 |
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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 | ||
| ENC001005 |  |
0.587 | D05OIS |  |
0.444 | ||
| ENC000208 |  |
0.553 | D0R1CR |  |
0.442 | ||
| ENC000845 |  |
0.528 | D0P2GK |  |
0.426 | ||
| ENC000054 |  |
0.522 | D07ONP |  |
0.418 | ||
| ENC004815 |  |
0.500 | D00DZN |  |
0.411 | ||
| ENC000597 |  |
0.491 | D05OFX |  |
0.373 | ||
| ENC000215 |  |
0.491 | D05BMG |  |
0.373 | ||
| ENC000596 |  |
0.490 | D0T3LF |  |
0.373 | ||
| ENC000219 |  |
0.489 | D0FN7J |  |
0.369 | ||
| ENC005854 |  |
0.489 | D0P9AC |  |
0.365 | ||