NPs Basic Information
|
Name |
Ethyl isobutyrate
|
| Molecular Formula | C6H12O2 | |
| IUPAC Name* |
ethyl 2-methylpropanoate
|
|
| SMILES |
CCOC(=O)C(C)C
|
|
| InChI |
InChI=1S/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3
|
|
| InChIKey |
WDAXFOBOLVPGLV-UHFFFAOYSA-N
|
|
| Synonyms |
ETHYL ISOBUTYRATE; 97-62-1; Ethyl 2-methylpropanoate; Isobutyric acid ethyl ester; Ethylisobutyrate; Ethyl isobutanoate; Propanoic acid, 2-methyl-, ethyl ester; Ethyl 2,2-dimethylacetate; Isobutyric acid, ethyl ester; Ethyl 2-methylpropionate; FEMA No. 2428; Propionic acid, 2-methyl-, ethyl ester; Ethyl iso-butyrate; NSC 97194; ethyl 2-methyl-propionyl; CHEBI:87303; 9A9661LN4H; 2-methyl-propanoic acid ethyl ester; NSC-97194; Ethyl ester of 2-methyl-propanoic acid; WE(2:0/3:0(2Me)); Ethyl isobutyrate (natural); EINECS 202-595-4; UN2385; BRN 0773846; UNII-9A9661LN4H; AI3-06121; 2-methylpropanoic acid ethyl ester; 2-methyl-propionic acid ethyl ester; Ethylmethylpropanoate; ethyl methylpropanoate; Isobutyric acid ethyl; Nat.Ethyl Isobutyrate; Ethyl-2-methylproanoate; Ethyl isobutyrate, 99%; isobutanoic acid ethyl ester; SCHEMBL80284; ETHYL ISOBUTYRATE [MI]; CHEMBL295870; Ethyl 2-methylpropanoate, 9CI; WLN: 2OVY1&1; ETHYL ISOBUTYRATE [FCC]; NATURAL ETHYL ISOBUTYRATE; DTXSID7047728; ETHYL ISOBUTYRATE [FHFI]; FEMA 2428; ZINC391109; 2-methylpropanoic acid, ethyl ester; NSC97194; ISO BUTYRIC ACID ETHYL ESTER; LMFA07010503; MFCD00009165; Ethyl isobutyrate, analytical standard; AKOS008948132; UN 2385; Ethyl isobutyrate, >=98%, FCC, FG; BS-24579; FT-0625782; I0105; EN300-45229; Ethyl isobutyrate, natural, >=98%, FCC, FG; Ethyl isobutyrate [UN2385] [Flammable liquid]; Q-201085; Q27159510
|
|
| CAS | 97-62-1 | |
| PubChem CID | 7342 | |
| ChEMBL ID | CHEMBL295870 |
*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: | 116.16 | ALogp: | 1.5 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 8 | QED Weighted: | 0.513 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.152 | MDCK Permeability: | 0.00003590 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.633 |
| 30% Bioavailability (F30%): | 0.888 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.991 | Plasma Protein Binding (PPB): | 33.10% |
| Volume Distribution (VD): | 1.084 | Fu: | 79.84% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.856 | CYP1A2-substrate: | 0.666 |
| CYP2C19-inhibitor: | 0.219 | CYP2C19-substrate: | 0.872 |
| CYP2C9-inhibitor: | 0.032 | CYP2C9-substrate: | 0.24 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.388 |
| CYP3A4-inhibitor: | 0.012 | CYP3A4-substrate: | 0.326 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 7.757 | Half-life (T1/2): | 0.774 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.018 |
| Drug-inuced Liver Injury (DILI): | 0.39 | AMES Toxicity: | 0.017 |
| Rat Oral Acute Toxicity: | 0.031 | Maximum Recommended Daily Dose: | 0.014 |
| Skin Sensitization: | 0.19 | Carcinogencity: | 0.084 |
| Eye Corrosion: | 0.953 | Eye Irritation: | 0.987 |
| Respiratory Toxicity: | 0.134 |
——————————————————————————————————————————
*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 | ||
| ENC000188 |  |
0.586 | D0ZK8H |  |
0.379 | ||
| ENC000187 |  |
0.552 | D0K3LW |  |
0.273 | ||
| ENC000819 |  |
0.548 | D07ZTO |  |
0.270 | ||
| ENC000382 |  |
0.542 | D04MWJ |  |
0.270 | ||
| ENC000241 |  |
0.536 | D02CKX |  |
0.268 | ||
| ENC000726 |  |
0.531 | D0U7BW |  |
0.250 | ||
| ENC001137 |  |
0.500 | D0Q9HF |  |
0.250 | ||
| ENC000312 |  |
0.458 | D02KBD |  |
0.245 | ||
| ENC001015 |  |
0.441 | D05PLH |  |
0.241 | ||
| ENC000246 |  |
0.429 | D0J5DC |  |
0.235 | ||