NPs Basic Information
|
Name |
2,3-Pentadienoic acid, 2-ethyl-4-phenyl-, ethyl ester
|
| Molecular Formula | C15H18O2 | |
| IUPAC Name* |
NA
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|
| SMILES |
CCC(=C=C(C)C1=CC=CC=C1)C(=O)OCC
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|
| InChI |
InChI=1S/C15H18O2/c1-4-13(15(16)17-5-2)11-12(3)14-9-7-6-8-10-14/h6-10H,4-5H2,1-3H3
|
|
| InChIKey |
IEGDLENAVPDXGP-UHFFFAOYSA-N
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|
| Synonyms |
2,3-Pentadienoic acid, 2-ethyl-4-phenyl-, ethyl ester; Ethyl 2-ethyl-4-phenyl-2,3-pentadienoate #; 2-Ethyl-4-phenyl-2,3-pentadienoic acid ethyl ester; 38701-09-6
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|
| CAS | NA | |
| PubChem CID | 615453 | |
| 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: | 230.3 | ALogp: | 3.6 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.438 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.354 | MDCK Permeability: | 0.00003100 |
| Pgp-inhibitor: | 0.458 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.77 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.084 | Plasma Protein Binding (PPB): | 93.78% |
| Volume Distribution (VD): | 1.823 | Fu: | 2.83% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.976 | CYP1A2-substrate: | 0.883 |
| CYP2C19-inhibitor: | 0.71 | CYP2C19-substrate: | 0.527 |
| CYP2C9-inhibitor: | 0.431 | CYP2C9-substrate: | 0.064 |
| CYP2D6-inhibitor: | 0.069 | CYP2D6-substrate: | 0.04 |
| CYP3A4-inhibitor: | 0.076 | CYP3A4-substrate: | 0.365 |
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ADMET: Excretion
| Clearance (CL): | 6.72 | Half-life (T1/2): | 0.771 |
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ADMET: Toxicity
| hERG Blockers: | 0.094 | Human Hepatotoxicity (H-HT): | 0.154 |
| Drug-inuced Liver Injury (DILI): | 0.664 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.086 | Maximum Recommended Daily Dose: | 0.096 |
| Skin Sensitization: | 0.973 | Carcinogencity: | 0.276 |
| Eye Corrosion: | 0.516 | Eye Irritation: | 0.985 |
| Respiratory Toxicity: | 0.359 |
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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 | ||
| ENC000175 |  |
0.529 | D0B7OD |  |
0.443 | ||
| ENC001012 |  |
0.483 | D0X9RY |  |
0.385 | ||
| ENC000192 |  |
0.440 | D02YPG |  |
0.342 | ||
| ENC000176 |  |
0.433 | D00UYE |  |
0.342 | ||
| ENC000637 |  |
0.431 | D05OFX |  |
0.329 | ||
| ENC001151 |  |
0.426 | D0G1VX |  |
0.324 | ||
| ENC000596 |  |
0.421 | D02IOH |  |
0.316 | ||
| ENC000174 |  |
0.415 | D09VGC |  |
0.311 | ||
| ENC001726 |  |
0.406 | D02XOK |  |
0.311 | ||
| ENC000597 |  |
0.400 | D05KON |  |
0.306 | ||