NPs Basic Information
|
Name |
Ethyl stearate
|
| Molecular Formula | C20H40O2 | |
| IUPAC Name* |
ethyl octadecanoate
|
|
| SMILES |
CCCCCCCCCCCCCCCCCC(=O)OCC
|
|
| InChI |
InChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h3-19H2,1-2H3
|
|
| InChIKey |
MVLVMROFTAUDAG-UHFFFAOYSA-N
|
|
| Synonyms |
ETHYL STEARATE; 111-61-5; Ethyl octadecanoate; Stearic acid ethyl ester; Octadecanoic acid, ethyl ester; Ethyl n-octadecanoate; Stearic acid, ethyl ester; Dicyclohexylammonium sulfate; FEMA No. 3490; Octadecanoic acid-ethyl ester; C64RTC734W; NSC-8919; NSC 8919; EINECS 203-887-4; MFCD00009006; BRN 1788183; ethylstearate; UNII-C64RTC734W; ethyl-stearate; AI3-01781; Ethyloctadecanoate; Stearic acid ethyl; Ethyl ocatadecanoate; Radia 7185; Ethyl stearate, >=97%; Dicyclohexylammonium sulphate; octadecanoic acid ethyl ester; SCHEMBL24287; 4-02-00-01218 (Beilstein Handbook Reference); Octacecanoic acid, ethy ester; ETHYL STEARATE [INCI]; QSPL 077; QSPL 080; QSPL 085; QSPL 088; QSPL 132; DTXSID5059406; ETHYL STEARATE [USP-RS]; CHEBI:84936; FEMA 3490; NSC8919; ETHYL OCTADECANOATE [FHFI]; HMS3650O05; Ethyl stearate, analytical standard; Ethyl octadecanoate (ethyl stearate); LMFA07010883; ZINC64858945; AKOS004910332; STEARIC ACID ETHYL ESTER [MI]; Ethyl stearate, >=99% (capillary GC); BS-42291; FT-0668391; S0079; S0365; D92247; Ethyl stearate, Vetec(TM) reagent grade, 97%; A894706; SR-01000946815; J-002604; Q9344811; SR-01000946815-1; Ethyl stearate, United States Pharmacopeia (USP) Reference Standard
|
|
| CAS | 111-61-5 | |
| PubChem CID | 8122 | |
| ChEMBL ID | NA |
*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: | 312.5 | ALogp: | 8.9 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 18 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 22 | QED Weighted: | 0.219 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.856 | MDCK Permeability: | 0.00001430 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.845 |
| 30% Bioavailability (F30%): | 0.998 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.083 | Plasma Protein Binding (PPB): | 97.36% |
| Volume Distribution (VD): | 2.59 | Fu: | 1.41% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.279 | CYP1A2-substrate: | 0.179 |
| CYP2C19-inhibitor: | 0.394 | CYP2C19-substrate: | 0.06 |
| CYP2C9-inhibitor: | 0.146 | CYP2C9-substrate: | 0.941 |
| CYP2D6-inhibitor: | 0.251 | CYP2D6-substrate: | 0.035 |
| CYP3A4-inhibitor: | 0.297 | CYP3A4-substrate: | 0.056 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 4.45 | Half-life (T1/2): | 0.168 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.293 | Human Hepatotoxicity (H-HT): | 0.01 |
| Drug-inuced Liver Injury (DILI): | 0.266 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.029 | Maximum Recommended Daily Dose: | 0.011 |
| Skin Sensitization: | 0.96 | Carcinogencity: | 0.047 |
| Eye Corrosion: | 0.963 | Eye Irritation: | 0.956 |
| Respiratory Toxicity: | 0.896 |
——————————————————————————————————————————
*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 |  |
0.952 | D07ILQ |  |
0.640 | ||
| ENC000419 |  |
0.905 | D00AOJ |  |
0.585 | ||
| ENC000280 |  |
0.836 | D00FGR |  |
0.551 | ||
| ENC000497 |  |
0.826 | D0Z5SM |  |
0.519 | ||
| ENC001218 |  |
0.817 | D0O1PH |  |
0.483 | ||
| ENC000474 |  |
0.792 | D00MLW |  |
0.455 | ||
| ENC000496 |  |
0.791 | D05ATI |  |
0.447 | ||
| ENC000765 |  |
0.769 | D00STJ |  |
0.427 | ||
| ENC001243 |  |
0.767 | D0T9TJ |  |
0.400 | ||
| ENC000110 |  |
0.765 | D0G2KD |  |
0.389 | ||