NPs Basic Information
|
Name |
Ethyl isovalerate
|
| Molecular Formula | C7H14O2 | |
| IUPAC Name* |
ethyl 3-methylbutanoate
|
|
| SMILES |
CCOC(=O)CC(C)C
|
|
| InChI |
InChI=1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3
|
|
| InChIKey |
PPXUHEORWJQRHJ-UHFFFAOYSA-N
|
|
| Synonyms |
ETHYL ISOVALERATE; 108-64-5; Ethyl 3-methylbutanoate; Ethyl 3-methylbutyrate; Ethylisovalerate; Ethyl isopentanoate; Isovaleric acid, ethyl ester; Butanoic acid, 3-methyl-, ethyl ester; Ethyl beta-methylbutyrate; Ethyl isovalerianate; 3-Methylbutyric acid ethyl ester; 3-Methylbutanoic acid ethyl ester; FEMA No. 2463; Butyric acid, 3-methyl-, ethyl ester; Ethyl iso-pentanoate; ethyl 3-methyl-butanoate; Isovaleric Acid Ethyl Ester; Isopentanoic acid ethyl ester; CHEBI:31571; NSC-8869; WE(2:0/4:0(3Me)); 9ZZ5597636; Ethyl isovalerate (natural); CCRIS 1345; NSC 8869; EINECS 203-602-3; BRN 1744677; AI3-21996; ethyl iso-valerate; UNII-9ZZ5597636; MFCD00009203; Nat. Ethyl Isovalerate; Ethyl isovalerate, 98%; DSSTox_CID_27057; DSSTox_RID_82074; DSSTox_GSID_47057; SCHEMBL27828; ETHYL ISOVALERATE [MI]; ETHYL ISOVALERATE [FCC]; NATURAL ETHYL ISOVALERATE; Butyric acid, 3-methyl-, ethyl ester (6CI,7CI,8CI); CHEMBL3183097; DTXSID3047057; ETHYL ISOVALERATE [FHFI]; FEMA 2463; PPXUHEORWJQRHJ-UHFFFAOYSA-; NSC8869; 3-methyl-butyric acid ethyl ester; (CH3)2CHCH2C(O)OC2H5; WLN: 2OV1Y1 & 1; ZINC388077; 3-Methyl-butanoic acid ethyl ester; Tox21_301194; LMFA07010511; Ethyl isovalerate, analytical standard; AKOS008947869; Ethyl isovalerate, >=98%, FCC, FG; NCGC00248327-01; NCGC00255092-01; CAS-108-64-5; LS-13340; Ethyl isovalerate, purum, >=97.0% (GC); FT-0626198; FT-0627532; I0194; Ethyl Isovalerate(Isovaleric Acid Ethyl Ester); Ethyl isovalerate, natural, >=98%, FCC, FG; J-002174; Q2815995; F1905-7028
|
|
| CAS | 108-64-5 | |
| PubChem CID | 7945 | |
| ChEMBL ID | CHEMBL3183097 |
*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: | 130.18 | ALogp: | 1.7 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 9 | QED Weighted: | 0.547 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.177 | MDCK Permeability: | 0.00003820 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.203 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.988 | Plasma Protein Binding (PPB): | 53.17% |
| Volume Distribution (VD): | 0.758 | Fu: | 58.97% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.918 | CYP1A2-substrate: | 0.224 |
| CYP2C19-inhibitor: | 0.459 | CYP2C19-substrate: | 0.802 |
| CYP2C9-inhibitor: | 0.288 | CYP2C9-substrate: | 0.459 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.157 |
| CYP3A4-inhibitor: | 0.022 | CYP3A4-substrate: | 0.275 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 11.388 | Half-life (T1/2): | 0.827 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.036 |
| Drug-inuced Liver Injury (DILI): | 0.429 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.053 | Maximum Recommended Daily Dose: | 0.014 |
| Skin Sensitization: | 0.721 | Carcinogencity: | 0.168 |
| Eye Corrosion: | 0.979 | Eye Irritation: | 0.99 |
| Respiratory Toxicity: | 0.054 |
——————————————————————————————————————————
*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 | ||
| ENC000397 |  |
0.594 | D0ZK8H |  |
0.344 | ||
| ENC001015 |  |
0.576 | D0K3LW |  |
0.327 | ||
| ENC000448 |  |
0.543 | D00WUF |  |
0.308 | ||
| ENC000186 |  |
0.536 | D0Q9HF |  |
0.263 | ||
| ENC001045 |  |
0.531 | D0U7BW |  |
0.263 | ||
| ENC000645 |  |
0.526 | D02KBD |  |
0.255 | ||
| ENC000224 |  |
0.519 | D0G8SQ |  |
0.250 | ||
| ENC000227 |  |
0.485 | D05PLH |  |
0.250 | ||
| ENC000685 |  |
0.484 | D04MWJ |  |
0.250 | ||
| ENC000237 |  |
0.481 | D07ZTO |  |
0.250 | ||