NPs Basic Information
|
Name |
3-Butenamide
|
| Molecular Formula | C4H7NO | |
| IUPAC Name* |
but-3-enamide
|
|
| SMILES |
C=CCC(=O)N
|
|
| InChI |
InChI=1S/C4H7NO/c1-2-3-4(5)6/h2H,1,3H2,(H2,5,6)
|
|
| InChIKey |
ABBZJHFBQXYTLU-UHFFFAOYSA-N
|
|
| Synonyms |
3-Butenamide; but-3-enamide; 28446-58-4; Allylamide; 432491-67-3; DTXSID80337280; ZINC2525865; AKOS006292914; FT-0663946; A1-00607; J-017076
|
|
| CAS | 28446-58-4 | |
| PubChem CID | 541483 | |
| 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: | 85.1 | ALogp: | -0.1 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 43.1 | Aromatic Rings: | 0 |
| Heavy Atoms: | 6 | QED Weighted: | 0.486 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.299 | MDCK Permeability: | 0.00005930 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.809 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.999 | Plasma Protein Binding (PPB): | 19.23% |
| Volume Distribution (VD): | 0.966 | Fu: | 78.62% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.182 | CYP1A2-substrate: | 0.477 |
| CYP2C19-inhibitor: | 0.033 | CYP2C19-substrate: | 0.357 |
| CYP2C9-inhibitor: | 0.021 | CYP2C9-substrate: | 0.331 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.586 |
| CYP3A4-inhibitor: | 0.005 | CYP3A4-substrate: | 0.248 |
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ADMET: Excretion
| Clearance (CL): | 7.354 | Half-life (T1/2): | 0.339 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.192 |
| Drug-inuced Liver Injury (DILI): | 0.146 | AMES Toxicity: | 0.08 |
| Rat Oral Acute Toxicity: | 0.562 | Maximum Recommended Daily Dose: | 0.078 |
| Skin Sensitization: | 0.901 | Carcinogencity: | 0.489 |
| Eye Corrosion: | 0.908 | Eye Irritation: | 0.993 |
| Respiratory Toxicity: | 0.315 |
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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 | ||
| ENC000639 |  |
0.320 | D02XBW |  |
0.278 | ||
| ENC000148 |  |
0.300 | D0R3QY |  |
0.267 | ||
| ENC000376 |  |
0.280 | D0M8AB |  |
0.238 | ||
| ENC000067 |  |
0.278 | D07CWD |  |
0.238 | ||
| ENC001278 |  |
0.267 | D01BQK |  |
0.238 | ||
| ENC000747 |  |
0.235 | D01JIA |  |
0.212 | ||
| ENC001760 |  |
0.233 | D0Q4YK |  |
0.200 | ||
| ENC000686 |  |
0.217 | D0BQ8Y |  |
0.192 | ||
| ENC000682 |  |
0.217 | D0Z4BV |  |
0.189 | ||
| ENC000687 |  |
0.200 | D03MZQ |  |
0.188 | ||