NPs Basic Information
|
Name |
Methyl tetradecanoate
|
| Molecular Formula | C15H30O2 | |
| IUPAC Name* |
methyl tetradecanoate
|
|
| SMILES |
CCCCCCCCCCCCCC(=O)OC
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|
| InChI |
InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3
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|
| InChIKey |
ZAZKJZBWRNNLDS-UHFFFAOYSA-N
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| Synonyms |
Methyl tetradecanoate; METHYL MYRISTATE; 124-10-7; Tetradecanoic acid, methyl ester; Myristic acid methyl ester; Uniphat A50; Metholeneat 2495; Methyl n-tetradecanoate; Myristic acid, methyl ester; Methyl myristylate; FEMA No. 2722; Tetradecanoic Acid Methyl Ester; MFCD00008983; CHEBI:89199; NSC-5029; RG9851783C; WE(1:0/14:0); methylmyristate; methyl-myristate; UNII-RG9851783C; HSDB 5602; Methyltetradecanoate; C15H30O2; NSC 5029; EINECS 204-680-1; formyl tetradecanoate; myristic acid methyl; AI3-01980; Emery 2214; DSSTox_CID_7019; EC 204-680-1; DSSTox_RID_78281; DSSTox_GSID_27019; Acide myristique methyl ester; SCHEMBL158121; 2,6-Dimethylbenzeneboronicacid; tetradecanoic acid-methyl ester; CHEMBL207549; METHYL MYRISTATE [FHFI]; METHYL MYRISTATE [HSDB]; METHYL MYRISTATE [INCI]; DTXSID5027019; Methyl myristate, >=98%, FG; NSC5029; METHYL MYRISTATE [USP-RS]; Methyl myristate, >=99% (GC); Myristic acid, methyl ester (8CI); Tox21_200012; LMFA07010467; Methyl myristate, analytical standard; STL453780; ZINC36431114; AKOS004910358; CS-W004288; HY-W004288; NCGC00164312-01; NCGC00164312-02; NCGC00257566-01; CAS-124-10-7; Tetradecanoic acid methyl ester (FAME MIX); FT-0686716; M0482; H10750; A890596; J-005043; Q27161384; Methyl myristate, certified reference material, TraceCERT(R); F205A716-B088-445E-981A-7037783C0147; Methyl myristate, United States Pharmacopeia (USP) Reference Standard; Methyl tetradecanoate; methyl myristate 99%; Myristic Acid Methyl Ester; Tetradecanoic acid methyl ester
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| CAS | 124-10-7 | |
| PubChem CID | 31284 | |
| ChEMBL ID | CHEMBL207549 |
*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: | 242.4 | ALogp: | 6.8 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 13 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 17 | QED Weighted: | 0.345 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.68 | MDCK Permeability: | 0.00001850 |
| Pgp-inhibitor: | 0.149 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.985 |
| 30% Bioavailability (F30%): | 0.993 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.76 | Plasma Protein Binding (PPB): | 97.00% |
| Volume Distribution (VD): | 1.332 | Fu: | 1.87% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.873 | CYP1A2-substrate: | 0.274 |
| CYP2C19-inhibitor: | 0.566 | CYP2C19-substrate: | 0.186 |
| CYP2C9-inhibitor: | 0.336 | CYP2C9-substrate: | 0.932 |
| CYP2D6-inhibitor: | 0.078 | CYP2D6-substrate: | 0.082 |
| CYP3A4-inhibitor: | 0.399 | CYP3A4-substrate: | 0.083 |
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ADMET: Excretion
| Clearance (CL): | 5.461 | Half-life (T1/2): | 0.407 |
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ADMET: Toxicity
| hERG Blockers: | 0.168 | Human Hepatotoxicity (H-HT): | 0.027 |
| Drug-inuced Liver Injury (DILI): | 0.285 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.029 | Maximum Recommended Daily Dose: | 0.019 |
| Skin Sensitization: | 0.949 | Carcinogencity: | 0.082 |
| Eye Corrosion: | 0.955 | Eye Irritation: | 0.973 |
| Respiratory Toxicity: | 0.897 |
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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 | ||
| ENC000560 |  |
0.941 | D07ILQ |  |
0.588 | ||
| ENC000495 |  |
0.938 | D0Z5SM |  |
0.569 | ||
| ENC000271 |  |
0.889 | D05ATI |  |
0.557 | ||
| ENC000260 |  |
0.875 | D0O1PH |  |
0.500 | ||
| ENC000496 |  |
0.842 | D00FGR |  |
0.447 | ||
| ENC000280 |  |
0.800 | D00AOJ |  |
0.438 | ||
| ENC000642 |  |
0.788 | D0XN8C |  |
0.408 | ||
| ENC000247 |  |
0.772 | D00MLW |  |
0.404 | ||
| ENC000548 |  |
0.772 | D0P1RL |  |
0.400 | ||
| ENC001142 |  |
0.763 | D09ANG |  |
0.386 | ||