NPs Basic Information
|
Name |
Succinic acid, 2-ethylhexyl 2-methyl-3-pentyl ester
|
| Molecular Formula | C18H34O4 | |
| IUPAC Name* |
1-O-(2-ethylhexyl) 4-O-(2-methylpentan-3-yl) butanedioate
|
|
| SMILES |
CCCCC(CC)COC(=O)CCC(=O)OC(CC)C(C)C
|
|
| InChI |
InChI=1S/C18H34O4/c1-6-9-10-15(7-2)13-21-17(19)11-12-18(20)22-16(8-3)14(4)5/h14-16H,6-13H2,1-5H3
|
|
| InChIKey |
LLNCSQDIIPSGPU-UHFFFAOYSA-N
|
|
| Synonyms |
Succinic acid, 2-ethylhexyl 2-methyl-3-pentyl ester
|
|
| CAS | NA | |
| PubChem CID | 91698730 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 314.5 | ALogp: | 5.3 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 14 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 52.6 | Aromatic Rings: | 0 |
| Heavy Atoms: | 22 | QED Weighted: | 0.476 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.492 | MDCK Permeability: | 0.00002320 |
| Pgp-inhibitor: | 0.994 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.267 |
| 30% Bioavailability (F30%): | 0.864 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.268 | Plasma Protein Binding (PPB): | 96.33% |
| Volume Distribution (VD): | 0.416 | Fu: | 2.35% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.077 | CYP1A2-substrate: | 0.09 |
| CYP2C19-inhibitor: | 0.206 | CYP2C19-substrate: | 0.776 |
| CYP2C9-inhibitor: | 0.409 | CYP2C9-substrate: | 0.355 |
| CYP2D6-inhibitor: | 0.096 | CYP2D6-substrate: | 0.088 |
| CYP3A4-inhibitor: | 0.806 | CYP3A4-substrate: | 0.52 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 10.031 | Half-life (T1/2): | 0.703 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.068 |
| Drug-inuced Liver Injury (DILI): | 0.098 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.013 | Maximum Recommended Daily Dose: | 0.101 |
| Skin Sensitization: | 0.819 | Carcinogencity: | 0.142 |
| Eye Corrosion: | 0.896 | Eye Irritation: | 0.364 |
| Respiratory Toxicity: | 0.247 |
——————————————————————————————————————————
*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 | ||
| ENC000543 |  |
0.543 | D0X4FM |  |
0.457 | ||
| ENC000213 |  |
0.523 | D0AY9Q |  |
0.347 | ||
| ENC000595 |  |
0.459 | D00MLW |  |
0.336 | ||
| ENC000211 |  |
0.444 | D0Q7ZQ |  |
0.321 | ||
| ENC003057 |  |
0.440 | D03LGY |  |
0.287 | ||
| ENC000212 |  |
0.403 | D0ZI4H |  |
0.278 | ||
| ENC000157 |  |
0.400 | D0H2YX |  |
0.268 | ||
| ENC000290 |  |
0.398 | D05PLH |  |
0.262 | ||
| ENC000228 |  |
0.379 | D0G2KD |  |
0.235 | ||
| ENC000933 |  |
0.366 | D02KBD |  |
0.235 | ||