NPs Basic Information
|
Name |
Methyl arachidate
|
| Molecular Formula | C21H42O2 | |
| IUPAC Name* |
methyl icosanoate
|
|
| SMILES |
CCCCCCCCCCCCCCCCCCCC(=O)OC
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|
| InChI |
InChI=1S/C21H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h3-20H2,1-2H3
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|
| InChIKey |
QGBRLVONZXHAKJ-UHFFFAOYSA-N
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|
| Synonyms |
Methyl arachidate; 1120-28-1; Methyl icosanoate; Arachidic acid methyl ester; Eicosanoic acid, methyl ester; METHYL EICOSANOATE; Methyl arachisate; MFCD00009014; Eicosanoic acid-methyl ester; Eicosanoic Acid Methyl Ester; 0ZH75194U0; Eicosanoic acid-methyl ester 10 microg/mL in Acetonitrile; MethylArachidate; methyl arachate; Methyl aracidate; EINECS 214-304-8; Methyl icosanoate #; Icosanoic acid methyl; Kemester 2050; AI3-36455; arachic acid methyl ester; Icosanoic Acid Methyl Ester; SCHEMBL586921; DTXSID2061515; UNII-0ZH75194U0; CHEBI:143582; ZINC70455484; Methyl arachidate, analytical standard; N-EICOSANOIC ACID METHYL ESTER; AKOS015904080; CS-W004291; HY-W004291; AS-49345; Eicosanoic acid methyl ester (FAME MIX); SY048228; DB-041032; Methyl arachidate, >=99% (capillary GC); A0900; FT-0622455; H10876; A894661; J-002693; Q63398929; 4B020CF8-8307-42EE-AE7F-95190AB03DFA
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|
| CAS | 1120-28-1 | |
| PubChem CID | 14259 | |
| 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: | 326.6 | ALogp: | 10.1 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 19 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 23 | QED Weighted: | 0.197 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.964 | MDCK Permeability: | 0.00001120 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.955 |
| 30% Bioavailability (F30%): | 0.999 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.109 | Plasma Protein Binding (PPB): | 97.17% |
| Volume Distribution (VD): | 3.112 | Fu: | 1.31% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.173 | CYP1A2-substrate: | 0.183 |
| CYP2C19-inhibitor: | 0.299 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.103 | CYP2C9-substrate: | 0.955 |
| CYP2D6-inhibitor: | 0.268 | CYP2D6-substrate: | 0.041 |
| CYP3A4-inhibitor: | 0.29 | CYP3A4-substrate: | 0.04 |
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ADMET: Excretion
| Clearance (CL): | 4.655 | Half-life (T1/2): | 0.143 |
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ADMET: Toxicity
| hERG Blockers: | 0.366 | Human Hepatotoxicity (H-HT): | 0.023 |
| Drug-inuced Liver Injury (DILI): | 0.426 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.018 | Maximum Recommended Daily Dose: | 0.016 |
| Skin Sensitization: | 0.964 | Carcinogencity: | 0.042 |
| Eye Corrosion: | 0.948 | Eye Irritation: | 0.949 |
| Respiratory Toxicity: | 0.893 |
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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 |  |
0.955 | D00AOJ |  |
0.663 | ||
| ENC000464 |  |
0.917 | D07ILQ |  |
0.615 | ||
| ENC000280 |  |
0.909 | D00FGR |  |
0.533 | ||
| ENC000496 |  |
0.864 | D0Z5SM |  |
0.500 | ||
| ENC000724 |  |
0.846 | D00STJ |  |
0.475 | ||
| ENC000271 |  |
0.818 | D0O1PH |  |
0.467 | ||
| ENC000357 |  |
0.817 | D05ATI |  |
0.430 | ||
| ENC001304 |  |
0.795 | D00MLW |  |
0.402 | ||
| ENC000258 |  |
0.792 | D0T9TJ |  |
0.378 | ||
| ENC000553 |  |
0.786 | D0P1RL |  |
0.343 | ||