NPs Basic Information
|
Name |
Ethyl valerate
|
| Molecular Formula | C7H14O2 | |
| IUPAC Name* |
ethyl pentanoate
|
|
| SMILES |
CCCCC(=O)OCC
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|
| InChI |
InChI=1S/C7H14O2/c1-3-5-6-7(8)9-4-2/h3-6H2,1-2H3
|
|
| InChIKey |
ICMAFTSLXCXHRK-UHFFFAOYSA-N
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|
| Synonyms |
Ethyl pentanoate; ETHYL VALERATE; 539-82-2; Pentanoic acid, ethyl ester; Ethyl n-valerate; Valeric acid, ethyl ester; Ethylvalerate; Ethyl valerianate; Pentanoic acid ethyl ester; n-Valeric acid ethyl ester; FEMA No. 2462; Valeric Acid Ethyl Ester; CHEBI:89771; NSC-8868; 95R258T4P6; MFCD00009479; ethyl n valerate; Ethyl-n-valerate; UNII-95R258T4P6; Valeric acid ethyl; NSC 8868; EINECS 208-726-1; Ethyl valerate, 99%; Valeric acid-ethyl ester; AI3-01270; ETHYL N-PENTANOATE; ETHYL VALERATE [FCC]; CHEMBL47483; ETHYL VALERATE [FHFI]; SCHEMBL127083; Ethyl valerate, >=98%, FG; DTXSID6040161; FEMA 2462; ICMAFTSLXCXHRK-UHFFFAOYSA-; NSC8868; Valeric acid, ethyl ester (8CI); Ethyl valerate, analytical standard; ZINC1648285; LMFA07010881; AKOS008948340; N-VALERIC ACID ETHYL ESTER [MI]; LS-13334; DB-003655; FT-0626252; V0004; Ethyl valerate, natural (US), >=98%, FG; AMYLMETACRESOL IMPURITY H [EP IMPURITY]; A829879; Q1193173; F0001-1400
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|
| CAS | 539-82-2 | |
| PubChem CID | 10882 | |
| ChEMBL ID | CHEMBL47483 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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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: | 1.9 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 9 | QED Weighted: | 0.546 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.242 | MDCK Permeability: | 0.00003360 |
| Pgp-inhibitor: | 0.053 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.023 |
| 30% Bioavailability (F30%): | 0.747 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.986 | Plasma Protein Binding (PPB): | 65.96% |
| Volume Distribution (VD): | 0.605 | Fu: | 46.53% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.971 | CYP1A2-substrate: | 0.737 |
| CYP2C19-inhibitor: | 0.64 | CYP2C19-substrate: | 0.709 |
| CYP2C9-inhibitor: | 0.283 | CYP2C9-substrate: | 0.622 |
| CYP2D6-inhibitor: | 0.035 | CYP2D6-substrate: | 0.191 |
| CYP3A4-inhibitor: | 0.036 | CYP3A4-substrate: | 0.236 |
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ADMET: Excretion
| Clearance (CL): | 9.967 | Half-life (T1/2): | 0.845 |
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ADMET: Toxicity
| hERG Blockers: | 0.035 | Human Hepatotoxicity (H-HT): | 0.024 |
| Drug-inuced Liver Injury (DILI): | 0.135 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.054 | Maximum Recommended Daily Dose: | 0.017 |
| Skin Sensitization: | 0.666 | Carcinogencity: | 0.277 |
| Eye Corrosion: | 0.972 | Eye Irritation: | 0.986 |
| Respiratory Toxicity: | 0.115 |
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*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 | ||
| ENC000226 |  |
0.731 | D0AY9Q |  |
0.347 | ||
| ENC000758 |  |
0.606 | D0Y3KG |  |
0.316 | ||
| ENC001015 |  |
0.606 | D01QLH |  |
0.314 | ||
| ENC000747 |  |
0.594 | D0G2KD |  |
0.303 | ||
| ENC000245 |  |
0.594 | D0G2MW |  |
0.292 | ||
| ENC000655 |  |
0.583 | D0K3LW |  |
0.276 | ||
| ENC000248 |  |
0.575 | D0Y4AW |  |
0.260 | ||
| ENC000718 |  |
0.556 | D0OL6O |  |
0.250 | ||
| ENC000224 |  |
0.556 | D02CKX |  |
0.244 | ||
| ENC000232 |  |
0.552 | D08HQK |  |
0.242 | ||