NPs Basic Information
|
Name |
Diglycolic acid, 2-ethylbutyl propyl ester
|
| Molecular Formula | C13H24O5 | |
| IUPAC Name* |
propyl 2-[2-(2-ethylbutoxy)-2-oxoethoxy]acetate
|
|
| SMILES |
CCCOC(=O)COCC(=O)OCC(CC)CC
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|
| InChI |
InChI=1S/C13H24O5/c1-4-7-17-12(14)9-16-10-13(15)18-8-11(5-2)6-3/h11H,4-10H2,1-3H3
|
|
| InChIKey |
XQTRCBWCENFECV-UHFFFAOYSA-N
|
|
| Synonyms |
Diglycolic acid, 2-ethylbutyl propyl ester
|
|
| CAS | NA | |
| PubChem CID | 91691695 | |
| 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: | 260.33 | ALogp: | 2.9 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 12 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 61.8 | Aromatic Rings: | 0 |
| Heavy Atoms: | 18 | QED Weighted: | 0.565 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.492 | MDCK Permeability: | 0.00006510 |
| Pgp-inhibitor: | 0.533 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.701 | Plasma Protein Binding (PPB): | 71.03% |
| Volume Distribution (VD): | 0.53 | Fu: | 22.40% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.562 | CYP1A2-substrate: | 0.107 |
| CYP2C19-inhibitor: | 0.453 | CYP2C19-substrate: | 0.294 |
| CYP2C9-inhibitor: | 0.31 | CYP2C9-substrate: | 0.024 |
| CYP2D6-inhibitor: | 0.049 | CYP2D6-substrate: | 0.129 |
| CYP3A4-inhibitor: | 0.239 | CYP3A4-substrate: | 0.305 |
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ADMET: Excretion
| Clearance (CL): | 8.632 | Half-life (T1/2): | 0.939 |
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ADMET: Toxicity
| hERG Blockers: | 0.072 | Human Hepatotoxicity (H-HT): | 0.041 |
| Drug-inuced Liver Injury (DILI): | 0.339 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.018 | Maximum Recommended Daily Dose: | 0.017 |
| Skin Sensitization: | 0.595 | Carcinogencity: | 0.165 |
| Eye Corrosion: | 0.993 | Eye Irritation: | 0.985 |
| Respiratory Toxicity: | 0.059 |
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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 | ||
| ENC003073 |  |
0.440 | D0X4FM |  |
0.378 | ||
| ENC000213 |  |
0.407 | D0AY9Q |  |
0.300 | ||
| ENC000543 |  |
0.400 | D0Q7ZQ |  |
0.295 | ||
| ENC000211 |  |
0.373 | D00MLW |  |
0.291 | ||
| ENC000157 |  |
0.365 | D0K3LW |  |
0.269 | ||
| ENC000595 |  |
0.357 | D02KBD |  |
0.268 | ||
| ENC000290 |  |
0.337 | D05PLH |  |
0.263 | ||
| ENC000212 |  |
0.333 | D03LGY |  |
0.259 | ||
| ENC003079 |  |
0.327 | D0Q6DX |  |
0.257 | ||
| ENC000655 |  |
0.323 | D0Y4AW |  |
0.257 | ||