NPs Basic Information
|
Name |
Serine‐glycine‐betaine
|
| Molecular Formula | C8H17N2O4+ | |
| IUPAC Name* |
[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]-trimethylazanium
|
|
| SMILES |
C[N+](C)(C)CC(=O)NC(CO)C(=O)O
|
|
| InChI |
InChI=1S/C8H16N2O4/c1-10(2,3)4-7(12)9-6(5-11)8(13)14/h6,11H,4-5H2,1-3H3,(H-,9,12,13,14)/p+1
|
|
| InChIKey |
MBMBUVKWPOVWRL-UHFFFAOYSA-O
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 205.23 | ALogp: | -1.7 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 86.6 | Aromatic Rings: | 0 |
| Heavy Atoms: | 14 | QED Weighted: | 0.493 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.059 | MDCK Permeability: | 0.00326472 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.039 |
| Human Intestinal Absorption (HIA): | 0.985 | 20% Bioavailability (F20%): | 0.981 |
| 30% Bioavailability (F30%): | 0.996 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.132 | Plasma Protein Binding (PPB): | 26.26% |
| Volume Distribution (VD): | 0.786 | Fu: | 82.75% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.001 | CYP1A2-substrate: | 0.093 |
| CYP2C19-inhibitor: | 0.018 | CYP2C19-substrate: | 0.042 |
| CYP2C9-inhibitor: | 0.01 | CYP2C9-substrate: | 0.096 |
| CYP2D6-inhibitor: | 0 | CYP2D6-substrate: | 0.126 |
| CYP3A4-inhibitor: | 0.002 | CYP3A4-substrate: | 0.01 |
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ADMET: Excretion
| Clearance (CL): | 2.332 | Half-life (T1/2): | 0.885 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.023 |
| Drug-inuced Liver Injury (DILI): | 0.005 | AMES Toxicity: | 0.015 |
| Rat Oral Acute Toxicity: | 0.005 | Maximum Recommended Daily Dose: | 0.106 |
| Skin Sensitization: | 0.125 | Carcinogencity: | 0.004 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.031 |
| Respiratory Toxicity: | 0.104 |
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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 | ||
| ENC002070 |  |
0.538 | D02KJX |  |
0.410 | ||
| ENC000015 |  |
0.350 | D06XGW |  |
0.364 | ||
| ENC002451 |  |
0.346 | D0XB8P |  |
0.350 | ||
| ENC000020 |  |
0.319 | D01FJT |  |
0.340 | ||
| ENC002873 |  |
0.317 | D0Z0MG |  |
0.333 | ||
| ENC003234 |  |
0.317 | D0G8SQ |  |
0.319 | ||
| ENC001065 |  |
0.295 | D07WXE |  |
0.304 | ||
| ENC001514 |  |
0.273 | D0C1QZ |  |
0.300 | ||
| ENC000717 |  |
0.267 | D07SJT |  |
0.281 | ||
| ENC000001 |  |
0.267 | D00ENY |  |
0.277 | ||