NPs Basic Information
|
Name |
Oxalic acid, ethyl isohexyl ester
|
| Molecular Formula | C10H18O4 | |
| IUPAC Name* |
1-O-ethyl 2-O-(4-methylpentyl) oxalate
|
|
| SMILES |
CCOC(=O)C(=O)OCCCC(C)C
|
|
| InChI |
InChI=1S/C10H18O4/c1-4-13-9(11)10(12)14-7-5-6-8(2)3/h8H,4-7H2,1-3H3
|
|
| InChIKey |
BEZQLWMXFOKODH-UHFFFAOYSA-N
|
|
| Synonyms |
Oxalic acid, ethyl isohexyl ester
|
|
| CAS | NA | |
| PubChem CID | 6420413 | |
| 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: | 202.25 | ALogp: | 2.2 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 52.6 | Aromatic Rings: | 0 |
| Heavy Atoms: | 14 | QED Weighted: | 0.389 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.332 | MDCK Permeability: | 0.00005430 |
| Pgp-inhibitor: | 0.018 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.971 |
| 30% Bioavailability (F30%): | 0.976 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.24 | Plasma Protein Binding (PPB): | 82.99% |
| Volume Distribution (VD): | 0.531 | Fu: | 14.97% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.965 | CYP1A2-substrate: | 0.512 |
| CYP2C19-inhibitor: | 0.819 | CYP2C19-substrate: | 0.468 |
| CYP2C9-inhibitor: | 0.696 | CYP2C9-substrate: | 0.25 |
| CYP2D6-inhibitor: | 0.046 | CYP2D6-substrate: | 0.103 |
| CYP3A4-inhibitor: | 0.068 | CYP3A4-substrate: | 0.205 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 12.09 | Half-life (T1/2): | 0.436 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.047 | Human Hepatotoxicity (H-HT): | 0.009 |
| Drug-inuced Liver Injury (DILI): | 0.067 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.005 | Maximum Recommended Daily Dose: | 0.007 |
| Skin Sensitization: | 0.806 | Carcinogencity: | 0.04 |
| Eye Corrosion: | 0.94 | Eye Irritation: | 0.99 |
| Respiratory Toxicity: | 0.064 |
——————————————————————————————————————————
*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 | ||
| ENC001015 |  |
0.535 | D05PLH |  |
0.333 | ||
| ENC000718 |  |
0.438 | D02KBD |  |
0.322 | ||
| ENC000231 |  |
0.435 | D0K3LW |  |
0.299 | ||
| ENC000227 |  |
0.432 | D0Y4AW |  |
0.288 | ||
| ENC000726 |  |
0.404 | D0AY9Q |  |
0.274 | ||
| ENC000188 |  |
0.400 | D0Q6DX |  |
0.267 | ||
| ENC000603 |  |
0.395 | D0Q7ZQ |  |
0.254 | ||
| ENC000241 |  |
0.395 | D0O5NK |  |
0.247 | ||
| ENC000410 |  |
0.390 | D0S1ZB |  |
0.243 | ||
| ENC000645 |  |
0.385 | D0ZK8H |  |
0.239 | ||