NPs Basic Information
|
Name |
Ethyl propionate
|
| Molecular Formula | C5H10O2 | |
| IUPAC Name* |
ethyl propanoate
|
|
| SMILES |
CCC(=O)OCC
|
|
| InChI |
InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3
|
|
| InChIKey |
FKRCODPIKNYEAC-UHFFFAOYSA-N
|
|
| Synonyms |
ETHYL PROPIONATE; Ethyl propanoate; 105-37-3; Propanoic acid, ethyl ester; Propionic ester; Propionic ether; Propionic acid, ethyl ester; Propionate d'ethyle; Propanoic acid ethyl ester; Propionic acid ethyl ester; Ethylpropionate; Ethyl n-propionate; ethylpropanoate; FEMA No. 2456; NSC 8848; Ethylester kyseliny propionove; AT9K8FY49U; Ethyl ester of propanoic acid; CHEBI:41330; NSC-8848; WE(2:0/3:0); Ethyl propionate (natural); Propionate d'ethyle [French]; HSDB 5366; EINECS 203-291-4; MFCD00009308; UN1195; UNII-AT9K8FY49U; Ethylester kyseliny propionove [Czech]; BRN 0506287; AI3-24354; ethyl proprionate; n-Ethyl propanoate; propionic acid ethyl; Nat. Ethyl Propionate; Ethyl propionate, 99%; Propionic acid-ethyl ester; C2H5COOC2H5; propionic acid ethyl ester-; DSSTox_CID_20110; DSSTox_RID_79439; DSSTox_GSID_40110; SCHEMBL16045; 4-02-00-00705 (Beilstein Handbook Reference); WLN: 2VO2; CHEMBL44115; ETHYL PROPIONATE [MI]; ETHYL PROPIONATE [FCC]; NATURAL ETHYL PROPIONATE; ETHYL PROPIONATE [FHFI]; DTXSID1040110; FEMA 2456; NSC8848; ZINC388078; AMY21941; Tox21_301081; Ethyl propionate, analytical standard; LMFA07010411; STL280279; AKOS003216229; AKOS008947789; Ethyl propionate, >=97%, FCC, FG; UN 1195; NCGC00248281-01; NCGC00254982-01; CAS-105-37-3; LS-13076; DB-040613; Ethyl Propionate(Propionic Acid Ethyl Ester); FT-0631582; P0505; EN300-16126; Ethyl propionate LBG-29964, LBG-29965; Ethyl propionate, natural, >=97%, FCC, FG; Ethyl propionate [UN1195] [Flammable liquid]; J-001405; J-521280; Q2740687; F0001-0104; Propionic acid-ethyl ester 1000 microg/mL in Acetonitrile
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|
| CAS | 105-37-3 | |
| PubChem CID | 7749 | |
| ChEMBL ID | CHEMBL44115 |
*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: | 102.13 | ALogp: | 1.2 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 7 | QED Weighted: | 0.492 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.16 | MDCK Permeability: | 0.00004130 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.646 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.989 | Plasma Protein Binding (PPB): | 36.64% |
| Volume Distribution (VD): | 0.693 | Fu: | 69.80% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.907 | CYP1A2-substrate: | 0.535 |
| CYP2C19-inhibitor: | 0.31 | CYP2C19-substrate: | 0.781 |
| CYP2C9-inhibitor: | 0.035 | CYP2C9-substrate: | 0.229 |
| CYP2D6-inhibitor: | 0.016 | CYP2D6-substrate: | 0.28 |
| CYP3A4-inhibitor: | 0.014 | CYP3A4-substrate: | 0.295 |
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ADMET: Excretion
| Clearance (CL): | 9.998 | Half-life (T1/2): | 0.852 |
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ADMET: Toxicity
| hERG Blockers: | 0.03 | Human Hepatotoxicity (H-HT): | 0.021 |
| Drug-inuced Liver Injury (DILI): | 0.219 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.022 | Maximum Recommended Daily Dose: | 0.019 |
| Skin Sensitization: | 0.562 | Carcinogencity: | 0.098 |
| Eye Corrosion: | 0.974 | Eye Irritation: | 0.984 |
| Respiratory Toxicity: | 0.066 |
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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 |  |
0.625 | D0K3LW |  |
0.283 | ||
| ENC000371 |  |
0.556 | D02CKX |  |
0.282 | ||
| ENC000241 |  |
0.519 | D0ZK8H |  |
0.267 | ||
| ENC001045 |  |
0.517 | D0Q9HF |  |
0.265 | ||
| ENC000312 |  |
0.500 | D0U7BW |  |
0.265 | ||
| ENC000227 |  |
0.467 | D0Y3KG |  |
0.257 | ||
| ENC001015 |  |
0.424 | D0Q8ZX |  |
0.244 | ||
| ENC000758 |  |
0.424 | D0Y6KO |  |
0.231 | ||
| ENC001187 |  |
0.419 | D0OL6O |  |
0.222 | ||
| ENC000410 |  |
0.407 | D0J5DC |  |
0.220 | ||