NPs Basic Information
|
Name |
Ethyl palmitate
|
| Molecular Formula | C18H36O2 | |
| IUPAC Name* |
ethyl hexadecanoate
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|
| SMILES |
CCCCCCCCCCCCCCCC(=O)OCC
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|
| InChI |
InChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3-17H2,1-2H3
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| InChIKey |
XIRNKXNNONJFQO-UHFFFAOYSA-N
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| Synonyms |
ETHYL PALMITATE; Ethyl hexadecanoate; 628-97-7; Palmitic acid ethyl ester; Hexadecanoic acid, ethyl ester; Ethyl cetylate; Palmitic acid, ethyl ester; hexadecanoic acid ethyl ester; FEMA No. 2451; Ethyl n-hexadecanoate; IRD3M534ZM; hexadecanoic acid-ethyl ester; WE(2:0/16:0); NSC-8918; Ethyl palmitate (natural); UNII-IRD3M534ZM; NSC 8918; Palmitic acid ethyl; EINECS 211-064-6; MFCD00008996; AI3-06331; Ethyl palmitate, >=99%; DSSTox_CID_27511; DSSTox_RID_82388; DSSTox_GSID_47511; Hexadecanoic acid,ethyl ester; SCHEMBL120620; ETHYL PALMITATE [FHFI]; ETHYL PALMITATE [INCI]; 3-trifluoromethyl-o-toluanilide; QSPL 072; QSPL 171; QSPL 205; CHEMBL3561042; DTXSID2047511; Ethyl palmitate, >=95%, FG; CHEBI:84932; FEMA 2451; ETHYL PALMITATE [USP-RS]; NSC8918; HMS3650O17; Palmitic acid, ethyl ester (8CI); HY-N2086; Ethyl palmitate, analytical standard; Tox21_302505; LMFA07010471; s9372; ZINC64858950; Ethyl hexadecanoate (ethyl palmitate); AKOS004910397; CCG-267313; NCGC00256913-01; AC-35085; AS-57139; CAS-628-97-7; DB-054321; CS-0018590; FT-0625787; P0003; Ethyl palmitate, natural (US), >=95%, FG; Ethyl palmitate, Vetec(TM) reagent grade, 95%; A801217; A868321; SR-01000946821; HEXADECANOIC ACID,ETHYL ESTER MFC18 H36 O2; SR-01000946821-1; HEXADECANOIC ACID,ETHYL ESTER MFC18 H36 O2; Q18354123; Ethyl palmitate, United States Pharmacopeia (USP) Reference Standard
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|
| CAS | 628-97-7 | |
| PubChem CID | 12366 | |
| ChEMBL ID | CHEMBL3561042 |
*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: | 284.5 | ALogp: | 7.8 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 16 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 20 | QED Weighted: | 0.269 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.764 | MDCK Permeability: | 0.00001670 |
| Pgp-inhibitor: | 0.021 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.001 | 20% Bioavailability (F20%): | 0.909 |
| 30% Bioavailability (F30%): | 0.996 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.139 | Plasma Protein Binding (PPB): | 97.49% |
| Volume Distribution (VD): | 2.175 | Fu: | 1.51% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.553 | CYP1A2-substrate: | 0.19 |
| CYP2C19-inhibitor: | 0.488 | CYP2C19-substrate: | 0.064 |
| CYP2C9-inhibitor: | 0.247 | CYP2C9-substrate: | 0.931 |
| CYP2D6-inhibitor: | 0.185 | CYP2D6-substrate: | 0.044 |
| CYP3A4-inhibitor: | 0.339 | CYP3A4-substrate: | 0.069 |
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ADMET: Excretion
| Clearance (CL): | 4.647 | Half-life (T1/2): | 0.232 |
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ADMET: Toxicity
| hERG Blockers: | 0.249 | Human Hepatotoxicity (H-HT): | 0.011 |
| Drug-inuced Liver Injury (DILI): | 0.233 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.035 | Maximum Recommended Daily Dose: | 0.012 |
| Skin Sensitization: | 0.955 | Carcinogencity: | 0.059 |
| Eye Corrosion: | 0.965 | Eye Irritation: | 0.967 |
| Respiratory Toxicity: | 0.901 |
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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 | ||
| ENC000575 |  |
0.950 | D07ILQ |  |
0.671 | ||
| ENC000258 |  |
0.905 | D0Z5SM |  |
0.563 | ||
| ENC000271 |  |
0.820 | D00FGR |  |
0.517 | ||
| ENC000496 |  |
0.810 | D00AOJ |  |
0.512 | ||
| ENC001234 |  |
0.800 | D0O1PH |  |
0.500 | ||
| ENC001218 |  |
0.783 | D05ATI |  |
0.486 | ||
| ENC000280 |  |
0.773 | D00MLW |  |
0.454 | ||
| ENC000560 |  |
0.770 | D0G2KD |  |
0.417 | ||
| ENC001054 |  |
0.765 | D0T9TJ |  |
0.396 | ||
| ENC000316 |  |
0.758 | D00STJ |  |
0.379 | ||