NPs Basic Information
|
Name |
phenethyl 2-hydroxypropanoate
|
| Molecular Formula | C11H14O3 | |
| IUPAC Name* |
2-phenylethyl2-hydroxypropanoate
|
|
| SMILES |
CC(O)C(=O)OCCc1ccccc1
|
|
| InChI |
InChI=1S/C11H14O3/c1-9(12)11(13)14-8-7-10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3
|
|
| InChIKey |
IYXFDAOFSCZADY-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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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: | 194.23 | ALogp: | 1.2 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.741 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.387 | MDCK Permeability: | 0.00003440 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.043 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.287 | Plasma Protein Binding (PPB): | 70.62% |
| Volume Distribution (VD): | 1.149 | Fu: | 31.40% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.075 | CYP1A2-substrate: | 0.527 |
| CYP2C19-inhibitor: | 0.107 | CYP2C19-substrate: | 0.628 |
| CYP2C9-inhibitor: | 0.025 | CYP2C9-substrate: | 0.31 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.441 |
| CYP3A4-inhibitor: | 0.012 | CYP3A4-substrate: | 0.387 |
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ADMET: Excretion
| Clearance (CL): | 5.687 | Half-life (T1/2): | 0.9 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.396 |
| Drug-inuced Liver Injury (DILI): | 0.508 | AMES Toxicity: | 0.138 |
| Rat Oral Acute Toxicity: | 0.017 | Maximum Recommended Daily Dose: | 0.109 |
| Skin Sensitization: | 0.848 | Carcinogencity: | 0.059 |
| Eye Corrosion: | 0.369 | Eye Irritation: | 0.987 |
| Respiratory Toxicity: | 0.043 |
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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 | ||
| ENC000216 |  |
0.698 | D0P2GK |  |
0.480 | ||
| ENC000597 |  |
0.652 | D0R1CR |  |
0.469 | ||
| ENC005811 |  |
0.600 | D05BMG |  |
0.457 | ||
| ENC005812 |  |
0.600 | D0T3LF |  |
0.457 | ||
| ENC000598 |  |
0.583 | D0P9AC |  |
0.447 | ||
| ENC000214 |  |
0.563 | D05OIS |  |
0.442 | ||
| ENC000004 |  |
0.556 | D0P6UB |  |
0.429 | ||
| ENC001819 |  |
0.532 | D00DZN |  |
0.407 | ||
| ENC000308 |  |
0.522 | D0S2UG |  |
0.393 | ||
| ENC000693 |  |
0.521 | D05OFX |  |
0.391 | ||