NPs Basic Information
|
Name |
Methyl Stearate
|
| Molecular Formula | C19H38O2 | |
| IUPAC Name* |
methyl octadecanoate
|
|
| SMILES |
CCCCCCCCCCCCCCCCCC(=O)OC
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|
| InChI |
InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3
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|
| InChIKey |
HPEUJPJOZXNMSJ-UHFFFAOYSA-N
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| Synonyms |
METHYL STEARATE; Methyl octadecanoate; 112-61-8; Octadecanoic acid, methyl ester; Stearic acid methyl ester; Stearic acid, methyl ester; Metholene 2218; Kemester 9718; Methyl n-octadecanoate; Kemester 9018; Emery 2218; n-Octadecanoic acid methyl ester; Methyl Stearate-1-13C; METHYLSTEARATE; NSC 9418; OCTADECANOIC ACID,METHYL ESTER; Kemester 4516; MFCD00009005; 8D4NXF3ZH7; Methyl ester of octadecanoic acid; n-Octadecanoic acid, methyl ester; NSC-9418; WE(1:0/18:0); HSDB 2901; EINECS 203-990-4; UNII-8D4NXF3ZH7; BRN 1786213; AI3-07960; EC 203-990-4; Methyl stearate-[13C18]; SCHEMBL39262; METHYL STEARATE [II]; 4-02-00-01216 (Beilstein Handbook Reference); octadecanoic acid methyl ester; Octadecanoic acid-methyl ester; METHYL STEARATE [HSDB]; METHYL STEARATE [INCI]; WLN: 17VO1; DTXSID2047640; Methyl stearate, >=96%, FG; Methyl stearate, ~99% (GC); CHEBI:69188; METHYL STEARATE [USP-RS]; NSC9418; CS-D1357; HY-B1934; Methyl stearate, analytical standard; LMFA07010474; s5756; STL281377; ZINC67913216; AKOS015901560; STEARIC ACID METHYL ESTER [MI]; AC-35013; BS-43767; SY027457; methyl stearate [standard material for gc]; DB-003728; Octadecanoic acid methyl ester (FAME MIX); FT-0628807; FT-0672122; S0080; S0312; A894565; 4-METHOXY-BENZENECARBODITHIOICACIDMETHYLESTER; J-010357; W-108643; Q27137527; 6A62CF35-4D1C-47C0-8186-CAB436C59C3F; Methyl stearate, certified reference material, TraceCERT(R); Methyl stearate, European Pharmacopoeia (EP) Reference Standard; Methyl stearate, United States Pharmacopeia (USP) Reference Standard
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|
| CAS | 112-61-8 | |
| PubChem CID | 8201 | |
| 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: | 298.5 | ALogp: | 9.0 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 17 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 21 | QED Weighted: | 0.244 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.864 | MDCK Permeability: | 0.00001390 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.973 |
| 30% Bioavailability (F30%): | 0.998 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.197 | Plasma Protein Binding (PPB): | 97.35% |
| Volume Distribution (VD): | 2.647 | Fu: | 1.41% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.317 | CYP1A2-substrate: | 0.195 |
| CYP2C19-inhibitor: | 0.378 | CYP2C19-substrate: | 0.068 |
| CYP2C9-inhibitor: | 0.144 | CYP2C9-substrate: | 0.948 |
| CYP2D6-inhibitor: | 0.201 | CYP2D6-substrate: | 0.052 |
| CYP3A4-inhibitor: | 0.335 | CYP3A4-substrate: | 0.051 |
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ADMET: Excretion
| Clearance (CL): | 4.767 | Half-life (T1/2): | 0.201 |
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ADMET: Toxicity
| hERG Blockers: | 0.3 | Human Hepatotoxicity (H-HT): | 0.025 |
| Drug-inuced Liver Injury (DILI): | 0.375 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.022 | Maximum Recommended Daily Dose: | 0.016 |
| Skin Sensitization: | 0.96 | Carcinogencity: | 0.05 |
| Eye Corrosion: | 0.951 | Eye Irritation: | 0.964 |
| Respiratory Toxicity: | 0.903 |
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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 | ||
| ENC000497 |  |
0.952 | D07ILQ |  |
0.667 | ||
| ENC000496 |  |
0.950 | D00AOJ |  |
0.588 | ||
| ENC000474 |  |
0.909 | D00FGR |  |
0.552 | ||
| ENC000271 |  |
0.900 | D0Z5SM |  |
0.541 | ||
| ENC000560 |  |
0.850 | D0O1PH |  |
0.500 | ||
| ENC000258 |  |
0.836 | D05ATI |  |
0.466 | ||
| ENC000464 |  |
0.833 | D00STJ |  |
0.426 | ||
| ENC000575 |  |
0.818 | D00MLW |  |
0.412 | ||
| ENC001181 |  |
0.812 | D0T9TJ |  |
0.386 | ||
| ENC000110 |  |
0.800 | D0P1RL |  |
0.365 | ||