NPs Basic Information
|
Name |
Methyl palmitate
|
| Molecular Formula | C17H34O2 | |
| IUPAC Name* |
methyl hexadecanoate
|
|
| SMILES |
CCCCCCCCCCCCCCCC(=O)OC
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|
| InChI |
InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3
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|
| InChIKey |
FLIACVVOZYBSBS-UHFFFAOYSA-N
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| Synonyms |
METHYL PALMITATE; Methyl hexadecanoate; 112-39-0; Palmitic acid methyl ester; Hexadecanoic acid, methyl ester; Palmitic acid, methyl ester; Methyl n-hexadecanoate; Uniphat A60; Metholene 2216; n-Hexadecanoic acid methyl ester; Hexadecanoic acid methyl ester; DPY8VCM98I; CHEBI:69187; NSC-4197; WE(1:0/16:0); HSDB 5570; NSC 4197; EINECS 203-966-3; UNII-DPY8VCM98I; MFCD00008994; AI3-03509; formyl hexadecanoate; Methyl palmitic acid; palmitic methyl ester; methyl hexadecanoic acid; DUB PM COS; a methylhexadecanoic acid; Emery 2216; Radia 7120; Hexadecanoate methyl ester; DSSTox_CID_9149; AEC METHYL PALMITATE; EC 203-966-3; Methyl palmitate, >=97%; DSSTox_RID_78683; DSSTox_GSID_29149; SCHEMBL37365; hexadecanoic acid-methyl ester; CHEMBL335125; METHYL PALMITATE [HSDB]; METHYL PALMITATE [INCI]; DTXSID4029149; NSC4197; METHYL PALMITATE [USP-RS]; HMS3650G09; AMY40844; CS-D1457; HY-N1482; Tox21_202768; BBL010507; LMFA07010470; Methyl palmitate, analytical standard; s9383; STL146153; ZINC43871947; AKOS005715213; CCG-267168; NCGC00260315-01; CAS-112-39-0; Methyl palmitate, >=99% (capillary GC); DB-041084; Hexadecanoic acid methyl ester (FAME MIX); FT-0628772; P0006; S0311; C16995; D70331; EN300-18532402; SR-01000946783; J-002763; SR-01000946783-1; Q16676086; 844D5088-5CCF-4B2D-A678-EA5A7E8CB149; Tert-Butyl3-(N-Hydroxycarbamimidoyl)piperidine-1-carboxylate; Methyl palmitate, United States Pharmacopeia (USP) Reference Standard
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|
| CAS | 112-39-0 | |
| PubChem CID | 8181 | |
| ChEMBL ID | CHEMBL335125 |
*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: | 270.5 | ALogp: | 7.9 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 15 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 19 | QED Weighted: | 0.294 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.773 | MDCK Permeability: | 0.00001610 |
| Pgp-inhibitor: | 0.033 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.98 |
| 30% Bioavailability (F30%): | 0.996 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.388 | Plasma Protein Binding (PPB): | 97.25% |
| Volume Distribution (VD): | 2.026 | Fu: | 1.52% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.613 | CYP1A2-substrate: | 0.207 |
| CYP2C19-inhibitor: | 0.471 | CYP2C19-substrate: | 0.101 |
| CYP2C9-inhibitor: | 0.232 | CYP2C9-substrate: | 0.941 |
| CYP2D6-inhibitor: | 0.13 | CYP2D6-substrate: | 0.065 |
| CYP3A4-inhibitor: | 0.38 | CYP3A4-substrate: | 0.065 |
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ADMET: Excretion
| Clearance (CL): | 4.995 | Half-life (T1/2): | 0.281 |
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ADMET: Toxicity
| hERG Blockers: | 0.234 | Human Hepatotoxicity (H-HT): | 0.026 |
| Drug-inuced Liver Injury (DILI): | 0.328 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.026 | Maximum Recommended Daily Dose: | 0.017 |
| Skin Sensitization: | 0.955 | Carcinogencity: | 0.063 |
| Eye Corrosion: | 0.953 | Eye Irritation: | 0.97 |
| Respiratory Toxicity: | 0.907 |
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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 | ||
| ENC000496 |  |
0.947 | D07ILQ |  |
0.676 | ||
| ENC000560 |  |
0.944 | D0Z5SM |  |
0.588 | ||
| ENC000280 |  |
0.900 | D00FGR |  |
0.518 | ||
| ENC000604 |  |
0.889 | D00AOJ |  |
0.513 | ||
| ENC000497 |  |
0.857 | D05ATI |  |
0.507 | ||
| ENC000495 |  |
0.833 | D0O1PH |  |
0.500 | ||
| ENC000419 |  |
0.820 | D00MLW |  |
0.408 | ||
| ENC000474 |  |
0.818 | D0P1RL |  |
0.389 | ||
| ENC000848 |  |
0.794 | D0T9TJ |  |
0.382 | ||
| ENC000316 |  |
0.794 | D0XN8C |  |
0.378 | ||