NPs Basic Information
|
Name |
Mono(2-ethylhexyl) adipate
|
| Molecular Formula | C14H26O4 | |
| IUPAC Name* |
6-(2-ethylhexoxy)-6-oxohexanoic acid
|
|
| SMILES |
CCCCC(CC)COC(=O)CCCCC(=O)O
|
|
| InChI |
InChI=1S/C14H26O4/c1-3-5-8-12(4-2)11-18-14(17)10-7-6-9-13(15)16/h12H,3-11H2,1-2H3,(H,15,16)
|
|
| InChIKey |
MBGYSHXGENGTBP-UHFFFAOYSA-N
|
|
| Synonyms |
4337-65-9; 2-Ethylhexyl hydrogen adipate; Mono(2-ethylhexyl) adipate; 2-ethylhexyl adipate; 6-(2-ethylhexoxy)-6-oxohexanoic acid; Mono-2-ethylhexyl adipate; 6-((2-Ethylhexyl)oxy)-6-oxohexanoic acid; 6-[(2-Ethylhexyl)oxy]-6-oxohexanoic acid; Hexanedioic acid, mono(2-ethylhexyl) ester; 5-((2-ethylhexyloxy)carbonyl)pentanoic acid; D01X12CH07; MEHA; CCRIS 4296; EINECS 224-386-7; Mono(2-ethylhexyl)adipate; Hexanedioic acid, mono(2-ethylhexyl)ester; SCHEMBL433435; UNII-D01X12CH07; DTXSID3025679; AKOS032961420; ADIPIC ACID, 2-ETHYLHEXYL ESTER; AS-59653; hexanedioic acid mono(2-ethylhexyl) ester; 6-[(2-Ethylhexyl)oxy]-6-oxohexanoic acid #; ADIPIC ACID, MONO(2-ETHYLHEXYL) ESTER; HEXANEDIOIC ACID, 1-(2-ETHYLHEXYL) ESTER; Q27893579
|
|
| CAS | 4337-65-9 | |
| PubChem CID | 20342 | |
| 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: | 258.35 | ALogp: | 3.4 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 12 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 63.6 | Aromatic Rings: | 0 |
| Heavy Atoms: | 18 | QED Weighted: | 0.447 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.842 | MDCK Permeability: | 0.00003290 |
| Pgp-inhibitor: | 0.908 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.046 |
| 30% Bioavailability (F30%): | 0.35 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.446 | Plasma Protein Binding (PPB): | 93.11% |
| Volume Distribution (VD): | 0.275 | Fu: | 4.80% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.05 | CYP1A2-substrate: | 0.306 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.263 |
| CYP2C9-inhibitor: | 0.148 | CYP2C9-substrate: | 0.95 |
| CYP2D6-inhibitor: | 0.023 | CYP2D6-substrate: | 0.156 |
| CYP3A4-inhibitor: | 0.039 | CYP3A4-substrate: | 0.055 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 6.214 | Half-life (T1/2): | 0.85 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.093 |
| Drug-inuced Liver Injury (DILI): | 0.024 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.006 | Maximum Recommended Daily Dose: | 0.074 |
| Skin Sensitization: | 0.65 | Carcinogencity: | 0.282 |
| Eye Corrosion: | 0.983 | Eye Irritation: | 0.738 |
| Respiratory Toxicity: | 0.276 |
——————————————————————————————————————————
*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 | ||
| ENC000213 |  |
0.571 | D0X4FM |  |
0.442 | ||
| ENC003073 |  |
0.543 | D0E4WR |  |
0.424 | ||
| ENC000211 |  |
0.500 | D0AY9Q |  |
0.422 | ||
| ENC000595 |  |
0.494 | D00MLW |  |
0.371 | ||
| ENC000212 |  |
0.474 | D0ZI4H |  |
0.362 | ||
| ENC000248 |  |
0.467 | D0Z5BC |  |
0.328 | ||
| ENC000228 |  |
0.446 | D0FD0H |  |
0.327 | ||
| ENC000544 |  |
0.444 | D0I4DQ |  |
0.326 | ||
| ENC000270 |  |
0.441 | D0UE9X |  |
0.325 | ||
| ENC000655 |  |
0.439 | D0G2KD |  |
0.321 | ||