NPs Basic Information
|
Name |
4-Acetamidobutanoate
|
| Molecular Formula | C6H10NO3- | |
| IUPAC Name* |
4-acetamidobutanoate
|
|
| SMILES |
CC(=O)NCCCC(=O)[O-]
|
|
| InChI |
InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)/p-1
|
|
| InChIKey |
UZTFMUBKZQVKLK-UHFFFAOYSA-M
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|
| Synonyms |
4-Acetamidobutanoate; N-acetyl-4-aminobutyrate; CHEBI:11951; 2-(ACETYLAMINO)ETHYLACETATE; DB-004145; Q27108906
|
|
| CAS | NA | |
| PubChem CID | 6991994 | |
| 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: | 144.15 | ALogp: | 0.0 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 69.2 | Aromatic Rings: | 0 |
| Heavy Atoms: | 10 | QED Weighted: | 0.524 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.579 | MDCK Permeability: | 0.00024228 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.019 |
| Human Intestinal Absorption (HIA): | 0.159 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.063 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.936 | Plasma Protein Binding (PPB): | 7.58% |
| Volume Distribution (VD): | 0.29 | Fu: | 89.20% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.01 | CYP1A2-substrate: | 0.069 |
| CYP2C19-inhibitor: | 0.033 | CYP2C19-substrate: | 0.057 |
| CYP2C9-inhibitor: | 0.017 | CYP2C9-substrate: | 0.754 |
| CYP2D6-inhibitor: | 0.029 | CYP2D6-substrate: | 0.16 |
| CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.033 |
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ADMET: Excretion
| Clearance (CL): | 3.11 | Half-life (T1/2): | 0.81 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.088 |
| Drug-inuced Liver Injury (DILI): | 0.082 | AMES Toxicity: | 0.042 |
| Rat Oral Acute Toxicity: | 0.007 | Maximum Recommended Daily Dose: | 0.024 |
| Skin Sensitization: | 0.098 | Carcinogencity: | 0.022 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.189 |
| Respiratory Toxicity: | 0.018 |
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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 | ||
| ENC001069 |  |
0.515 | D0GC2M |  |
0.459 | ||
| ENC006075 |  |
0.353 | D03RCJ |  |
0.371 | ||
| ENC000758 |  |
0.310 | D0Z4NI |  |
0.303 | ||
| ENC001036 |  |
0.310 | D0F1GS |  |
0.303 | ||
| ENC000418 |  |
0.303 | D07SJT |  |
0.280 | ||
| ENC005488 |  |
0.303 | D06XGW |  |
0.275 | ||
| ENC005738 |  |
0.279 | D0P2GK |  |
0.271 | ||
| ENC001253 |  |
0.279 | D0OL6O |  |
0.268 | ||
| ENC000693 |  |
0.277 | D0G4JI |  |
0.258 | ||
| ENC002450 |  |
0.277 | D0Y7ZD |  |
0.256 | ||