NPs Basic Information
|
Name |
2-Butenoic acid, ethyl ester
|
| Molecular Formula | C6H10O2 | |
| IUPAC Name* |
ethyl but-2-enoate
|
|
| SMILES |
CCOC(=O)C=CC
|
|
| InChI |
InChI=1S/C6H10O2/c1-3-5-6(7)8-4-2/h3,5H,4H2,1-2H3
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|
| InChIKey |
ZFDIRQKJPRINOQ-UHFFFAOYSA-N
|
|
| Synonyms |
Ethyl but-2-enoate; 2-Butenoic acid, ethyl ester; but-2-enoic acid ethyl ester; Crotonic acid ethyl ester; ethyl butenoate; Ethyl-2-Crotonate; DTXSID8065119; AKOS025243553; DB-040631; FT-0625771; FT-0626173; FT-0642600; FT-0686368
|
|
| CAS | 10544-63-5 | |
| PubChem CID | 12191 | |
| 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: | 114.14 | ALogp: | 1.3 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 8 | QED Weighted: | 0.402 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.2 | MDCK Permeability: | 0.00003510 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.829 |
| 30% Bioavailability (F30%): | 0.977 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.999 | Plasma Protein Binding (PPB): | 59.70% |
| Volume Distribution (VD): | 0.868 | Fu: | 52.81% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.928 | CYP1A2-substrate: | 0.834 |
| CYP2C19-inhibitor: | 0.419 | CYP2C19-substrate: | 0.843 |
| CYP2C9-inhibitor: | 0.091 | CYP2C9-substrate: | 0.52 |
| CYP2D6-inhibitor: | 0.019 | CYP2D6-substrate: | 0.481 |
| CYP3A4-inhibitor: | 0.017 | CYP3A4-substrate: | 0.306 |
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ADMET: Excretion
| Clearance (CL): | 10.114 | Half-life (T1/2): | 0.821 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.054 |
| Drug-inuced Liver Injury (DILI): | 0.035 | AMES Toxicity: | 0.028 |
| Rat Oral Acute Toxicity: | 0.168 | Maximum Recommended Daily Dose: | 0.166 |
| Skin Sensitization: | 0.94 | Carcinogencity: | 0.581 |
| Eye Corrosion: | 0.959 | Eye Irritation: | 0.988 |
| Respiratory Toxicity: | 0.624 |
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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 | ||
| ENC001463 |  |
0.655 | D0A7MY |  |
0.270 | ||
| ENC001698 |  |
0.548 | D0T3NY |  |
0.265 | ||
| ENC000312 |  |
0.440 | D02CKX |  |
0.262 | ||
| ENC001556 |  |
0.419 | D0ZK8H |  |
0.242 | ||
| ENC000224 |  |
0.393 | D0Q8ZX |  |
0.227 | ||
| ENC001578 |  |
0.370 | D0B1IP |  |
0.213 | ||
| ENC000410 |  |
0.367 | D0Q9HF |  |
0.211 | ||
| ENC000186 |  |
0.367 | D0U7BW |  |
0.211 | ||
| ENC000226 |  |
0.355 | D0J5DC |  |
0.208 | ||
| ENC000241 |  |
0.333 | D0Y6KO |  |
0.196 | ||