NPs Basic Information
|
Name |
1,2-Benzenedicarboxylic acid butyl-2-ethylhexyl ester
|
| Molecular Formula | C20H30O4 | |
| IUPAC Name* |
2-(6-ethyldecan-5-yloxycarbonyl)benzoic acid
|
|
| SMILES |
CCCCC(CC)C(CCCC)OC(=O)C1=CC=CC=C1C(=O)O
|
|
| InChI |
InChI=1S/C20H30O4/c1-4-7-11-15(6-3)18(14-8-5-2)24-20(23)17-13-10-9-12-16(17)19(21)22/h9-10,12-13,15,18H,4-8,11,14H2,1-3H3,(H,21,22)
|
|
| InChIKey |
YFVLFMOCNVJYHW-UHFFFAOYSA-N
|
|
| Synonyms |
SCHEMBL231234; 1,2-benzenedicarboxylic acid butyl-2-ethylhexyl ester
|
|
| CAS | NA | |
| PubChem CID | 54506123 | |
| 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: | 334.4 | ALogp: | 6.3 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 12 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 63.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 24 | QED Weighted: | 0.537 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.654 | MDCK Permeability: | 0.00002540 |
| Pgp-inhibitor: | 0.517 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.016 |
| 30% Bioavailability (F30%): | 0.486 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.06 | Plasma Protein Binding (PPB): | 99.26% |
| Volume Distribution (VD): | 0.38 | Fu: | 0.97% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.202 | CYP1A2-substrate: | 0.812 |
| CYP2C19-inhibitor: | 0.081 | CYP2C19-substrate: | 0.131 |
| CYP2C9-inhibitor: | 0.411 | CYP2C9-substrate: | 0.695 |
| CYP2D6-inhibitor: | 0.209 | CYP2D6-substrate: | 0.08 |
| CYP3A4-inhibitor: | 0.172 | CYP3A4-substrate: | 0.118 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 2.434 | Half-life (T1/2): | 0.395 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.301 | Human Hepatotoxicity (H-HT): | 0.125 |
| Drug-inuced Liver Injury (DILI): | 0.855 | AMES Toxicity: | 0.002 |
| Rat Oral Acute Toxicity: | 0.021 | Maximum Recommended Daily Dose: | 0.011 |
| Skin Sensitization: | 0.081 | Carcinogencity: | 0.06 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.924 |
| Respiratory Toxicity: | 0.476 |
——————————————————————————————————————————
*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 | ||
| ENC000544 |  |
0.613 | D0GY5Z |  |
0.347 | ||
| ENC000157 |  |
0.565 | D0X4FM |  |
0.318 | ||
| ENC001802 |  |
0.553 | D0P5GE |  |
0.317 | ||
| ENC000290 |  |
0.548 | D0Y0JH |  |
0.308 | ||
| ENC000301 |  |
0.528 | D0K8CI |  |
0.307 | ||
| ENC000090 |  |
0.506 | D06ORU |  |
0.306 | ||
| ENC000158 |  |
0.462 | D03LGY |  |
0.293 | ||
| ENC000669 |  |
0.457 | D07HBX |  |
0.292 | ||
| ENC001804 |  |
0.456 | D0A5CM |  |
0.290 | ||
| ENC001027 |  |
0.446 | D0N3UL |  |
0.288 | ||