NPs Basic Information
|
Name |
2-Phenylethyl 1h-indol-3-yl-acetate
|
| Molecular Formula | C18H17NO2 | |
| IUPAC Name* |
2-phenylethyl 2-(1H-indol-3-yl)acetate
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|
| SMILES |
C1=CC=C(C=C1)CCOC(=O)CC2=CNC3=CC=CC=C32
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|
| InChI |
InChI=1S/C18H17NO2/c20-18(21-11-10-14-6-2-1-3-7-14)12-15-13-19-17-9-5-4-8-16(15)17/h1-9,13,19H,10-12H2
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|
| InChIKey |
IRHVVAKMDAHHAI-UHFFFAOYSA-N
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|
| Synonyms |
2-phenylethyl 1h-indol-3-yl-acetate; CHEBI:141317; 2-phenylethyl 1H-indol-3-ylacetate
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|
| CAS | NA | |
| PubChem CID | 101914836 | |
| 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: | 279.3 | ALogp: | 3.7 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 42.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.71 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.631 | MDCK Permeability: | 0.00002710 |
| Pgp-inhibitor: | 0.087 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.833 |
| 30% Bioavailability (F30%): | 0.98 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.636 | Plasma Protein Binding (PPB): | 96.93% |
| Volume Distribution (VD): | 0.975 | Fu: | 2.99% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.991 | CYP1A2-substrate: | 0.289 |
| CYP2C19-inhibitor: | 0.979 | CYP2C19-substrate: | 0.09 |
| CYP2C9-inhibitor: | 0.934 | CYP2C9-substrate: | 0.874 |
| CYP2D6-inhibitor: | 0.902 | CYP2D6-substrate: | 0.561 |
| CYP3A4-inhibitor: | 0.929 | CYP3A4-substrate: | 0.401 |
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ADMET: Excretion
| Clearance (CL): | 12.091 | Half-life (T1/2): | 0.847 |
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ADMET: Toxicity
| hERG Blockers: | 0.141 | Human Hepatotoxicity (H-HT): | 0.214 |
| Drug-inuced Liver Injury (DILI): | 0.919 | AMES Toxicity: | 0.44 |
| Rat Oral Acute Toxicity: | 0.074 | Maximum Recommended Daily Dose: | 0.401 |
| Skin Sensitization: | 0.87 | Carcinogencity: | 0.125 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.537 |
| Respiratory Toxicity: | 0.055 |
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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 | ||
| ENC006143 |  |
0.705 | D0G1VX |  |
0.473 | ||
| ENC004358 |  |
0.705 | D0KS6W |  |
0.427 | ||
| ENC000302 |  |
0.562 | D05EJG |  |
0.405 | ||
| ENC002156 |  |
0.549 | D0J2KV |  |
0.396 | ||
| ENC001737 |  |
0.532 | D0D4PB |  |
0.389 | ||
| ENC004531 |  |
0.517 | D03HCZ |  |
0.385 | ||
| ENC001912 |  |
0.517 | D0B1FE |  |
0.380 | ||
| ENC004934 |  |
0.517 | D0E1WI |  |
0.378 | ||
| ENC000597 |  |
0.478 | D0T5UL |  |
0.373 | ||
| ENC000043 |  |
0.478 | D02DMQ |  |
0.373 | ||