NPs Basic Information
|
Name |
2-Hydroxyethyl acetate
|
| Molecular Formula | C4H8O3 | |
| IUPAC Name* |
2-hydroxyethyl acetate
|
|
| SMILES |
CC(=O)OCCO
|
|
| InChI |
InChI=1S/C4H8O3/c1-4(6)7-3-2-5/h5H,2-3H2,1H3
|
|
| InChIKey |
HXDLWJWIAHWIKI-UHFFFAOYSA-N
|
|
| Synonyms |
2-Hydroxyethyl acetate; 542-59-6; Ethylene glycol monoacetate; 2-Acetoxyethanol; Glycol monoacetate; 1,2-Ethanediol, monoacetate; Ethylenediol, monoacetate; 2-hydroxyethylacetate; Acetic acid 2-hydroxyethyl ester; Ethylene glycol, monoacetate; 1,2-Ethanediol, 1-acetate; NSC 9234; .beta.-Hydroxyethyl acetate; Glycol, monoacetate; 2-Hydroxyethylester kyseliny octove; Ethylene glycol, acetate; 51901-33-8; I49SK86R9L; 65071-98-9; NSC-9234; beta-Hydroxyethyl acetate; 1,2-Ethanediol, acetate; Laneth-9 acetate; Laneth-10 acetate; 1,2-Ethanediol,acetate; EINECS 208-821-8; BRN 1743114; UNII-I49SK86R9L; Glykolmonoacetat; AI3-15367; CCRIS 2692; 2-Hydroxyethylester kyseliny octove [Czech]; Glycol-monoacetin; EINECS 257-506-1; 2-hydroxy ethyl acetate; ethyleneglycol monoacetate; Acetic acid 2-hydroxyethyl; WLN: Q2OV1; SCHEMBL27796; ETHYLENEDIOL MONOACETATE; HXDLWJWIAHWIKI-UHFFFAOYSA-; MONOACETYL ETHYLENE GLYCOL; DTXSID10862156; NSC9234; 2-Hydroxyethyl acetate(Technical); acetic acid 2-hydroxy-ethyl ester; 2-Hydroxyethyl acetate, AldrichCPR; ZINC1699873; 2-Hydroxyethyl ester of acetic acid; MFCD00002864; AKOS006227954; ETHYLENE GLYCOL MONOACETATE [MI]; DB-089204; A1059; CS-0154995; FT-0688101; EN300-97513; D88371; A870505; Q27280417
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|
| CAS | 542-59-6 | |
| PubChem CID | 10960 | |
| ChEMBL ID | NA |
*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: | 104.1 | ALogp: | -0.6 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 0 |
| Heavy Atoms: | 7 | QED Weighted: | 0.501 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.451 | MDCK Permeability: | 0.00107460 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.247 |
| 30% Bioavailability (F30%): | 0.94 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.567 | Plasma Protein Binding (PPB): | 13.20% |
| Volume Distribution (VD): | 0.543 | Fu: | 87.97% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.104 | CYP1A2-substrate: | 0.123 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.313 |
| CYP2C9-inhibitor: | 0.002 | CYP2C9-substrate: | 0.098 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.133 |
| CYP3A4-inhibitor: | 0.006 | CYP3A4-substrate: | 0.179 |
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ADMET: Excretion
| Clearance (CL): | 5.216 | Half-life (T1/2): | 0.904 |
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ADMET: Toxicity
| hERG Blockers: | 0.031 | Human Hepatotoxicity (H-HT): | 0.022 |
| Drug-inuced Liver Injury (DILI): | 0.052 | AMES Toxicity: | 0.066 |
| Rat Oral Acute Toxicity: | 0.014 | Maximum Recommended Daily Dose: | 0.008 |
| Skin Sensitization: | 0.31 | Carcinogencity: | 0.077 |
| Eye Corrosion: | 0.934 | Eye Irritation: | 0.993 |
| Respiratory Toxicity: | 0.037 |
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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 | ||
| ENC000602 |  |
0.500 | D0Q9HF |  |
0.433 | ||
| ENC005511 |  |
0.464 | D04CRL |  |
0.300 | ||
| ENC000603 |  |
0.464 | D0EP8X |  |
0.286 | ||
| ENC000312 |  |
0.435 | D09KDV |  |
0.269 | ||
| ENC005356 |  |
0.400 | D0ZK8H |  |
0.267 | ||
| ENC000288 |  |
0.381 | D0U7BW |  |
0.265 | ||
| ENC000264 |  |
0.371 | D0R9BG |  |
0.261 | ||
| ENC000416 |  |
0.367 | D0G4JI |  |
0.240 | ||
| ENC000246 |  |
0.357 | D0Q6DX |  |
0.239 | ||
| ENC001422 |  |
0.350 | D0Z4UY |  |
0.227 | ||