NPs Basic Information
|
Name |
Acetic acid, 1-(2-hydroxy-1-methyl-ethyl)-3-methoxymethoxy-2-methyl-propyl ester
|
| Molecular Formula | C11H22O5 | |
| IUPAC Name* |
[1-hydroxy-5-(methoxymethoxy)-2,4-dimethylpentan-3-yl] acetate
|
|
| SMILES |
CC(CO)C(C(C)COCOC)OC(=O)C
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|
| InChI |
InChI=1S/C11H22O5/c1-8(5-12)11(16-10(3)13)9(2)6-15-7-14-4/h8-9,11-12H,5-7H2,1-4H3
|
|
| InChIKey |
QUBOHJIKLIAJBA-UHFFFAOYSA-N
|
|
| Synonyms |
Acetic acid, 1-(2-hydroxy-1-methyl-ethyl)-3-methoxymethoxy-2-methyl-propyl ester; 3-O-Acetyl-2,4-dideoxy-1-O-(methoxymethyl)-2,4-dimethylpentitol #
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|
| CAS | NA | |
| PubChem CID | 542217 | |
| 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: | 234.29 | ALogp: | 0.9 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 65.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 16 | QED Weighted: | 0.388 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.698 | MDCK Permeability: | 0.00019870 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.039 |
| 30% Bioavailability (F30%): | 0.056 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.578 | Plasma Protein Binding (PPB): | 15.20% |
| Volume Distribution (VD): | 0.701 | Fu: | 76.65% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.028 | CYP1A2-substrate: | 0.181 |
| CYP2C19-inhibitor: | 0.012 | CYP2C19-substrate: | 0.807 |
| CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.045 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.215 |
| CYP3A4-inhibitor: | 0.018 | CYP3A4-substrate: | 0.322 |
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ADMET: Excretion
| Clearance (CL): | 5.189 | Half-life (T1/2): | 0.665 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.291 |
| Drug-inuced Liver Injury (DILI): | 0.913 | AMES Toxicity: | 0.019 |
| Rat Oral Acute Toxicity: | 0.014 | Maximum Recommended Daily Dose: | 0.013 |
| Skin Sensitization: | 0.133 | Carcinogencity: | 0.53 |
| Eye Corrosion: | 0.016 | Eye Irritation: | 0.605 |
| Respiratory Toxicity: | 0.013 |
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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 | ||
| ENC001288 |  |
0.321 | D0ZK8H |  |
0.292 | ||
| ENC000849 |  |
0.308 | D04MWJ |  |
0.278 | ||
| ENC003366 |  |
0.306 | D0Q6DX |  |
0.266 | ||
| ENC000246 |  |
0.292 | D0L5FY |  |
0.235 | ||
| ENC000416 |  |
0.275 | D00WUF |  |
0.228 | ||
| ENC005511 |  |
0.275 | D03XTC |  |
0.220 | ||
| ENC000603 |  |
0.275 | D0Q9HF |  |
0.218 | ||
| ENC000819 |  |
0.273 | D07ZTO |  |
0.211 | ||
| ENC000397 |  |
0.273 | D06GWF |  |
0.209 | ||
| ENC002873 |  |
0.265 | D0KD1U |  |
0.205 | ||