NPs Basic Information
|
Name |
Glycidyl Palmitate
|
| Molecular Formula | C19H36O3 | |
| IUPAC Name* |
oxiran-2-ylmethyl hexadecanoate
|
|
| SMILES |
CCCCCCCCCCCCCCCC(=O)OCC1CO1
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|
| InChI |
InChI=1S/C19H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(20)22-17-18-16-21-18/h18H,2-17H2,1H3
|
|
| InChIKey |
KYVUJPJYTYQNGJ-UHFFFAOYSA-N
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|
| Synonyms |
Glycidyl Palmitate; 7501-44-2; oxiran-2-ylmethyl hexadecanoate; Palmitic Acid Glycidyl Ester; Glycidyl Palmitate-13C16; Glycidyl Hexadecanoate; NSC406558; Hexadecanoic acid, oxiranylmethyl ester; Palmitic acid-glycidyl ester; SCHEMBL471869; DTXSID80324377; NSC-406558; FT-0669035; FT-0669036; Palmitic acid-glycidyl ester 100 microg/mL in Acetonitrile
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|
| CAS | 7501-44-2 | |
| PubChem CID | 347736 | |
| 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: | 312.5 | ALogp: | 7.1 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 17 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 38.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 22 | QED Weighted: | 0.21 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.832 | MDCK Permeability: | 0.00002180 |
| Pgp-inhibitor: | 0.089 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.001 | 20% Bioavailability (F20%): | 0.906 |
| 30% Bioavailability (F30%): | 0.97 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.131 | Plasma Protein Binding (PPB): | 97.37% |
| Volume Distribution (VD): | 1.078 | Fu: | 1.65% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.341 | CYP1A2-substrate: | 0.194 |
| CYP2C19-inhibitor: | 0.371 | CYP2C19-substrate: | 0.062 |
| CYP2C9-inhibitor: | 0.135 | CYP2C9-substrate: | 0.626 |
| CYP2D6-inhibitor: | 0.041 | CYP2D6-substrate: | 0.063 |
| CYP3A4-inhibitor: | 0.409 | CYP3A4-substrate: | 0.08 |
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ADMET: Excretion
| Clearance (CL): | 5.142 | Half-life (T1/2): | 0.257 |
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ADMET: Toxicity
| hERG Blockers: | 0.293 | Human Hepatotoxicity (H-HT): | 0.042 |
| Drug-inuced Liver Injury (DILI): | 0.203 | AMES Toxicity: | 0.625 |
| Rat Oral Acute Toxicity: | 0.046 | Maximum Recommended Daily Dose: | 0.023 |
| Skin Sensitization: | 0.964 | Carcinogencity: | 0.251 |
| Eye Corrosion: | 0.933 | Eye Irritation: | 0.974 |
| Respiratory Toxicity: | 0.469 |
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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 | ||
| ENC000419 |  |
0.765 | D07ILQ |  |
0.618 | ||
| ENC001648 |  |
0.760 | D0Z5SM |  |
0.519 | ||
| ENC000575 |  |
0.732 | D00AOJ |  |
0.477 | ||
| ENC000271 |  |
0.721 | D00FGR |  |
0.468 | ||
| ENC000496 |  |
0.714 | D0O1PH |  |
0.466 | ||
| ENC000258 |  |
0.703 | D05ATI |  |
0.447 | ||
| ENC000280 |  |
0.685 | D00MLW |  |
0.400 | ||
| ENC001234 |  |
0.685 | D00STJ |  |
0.383 | ||
| ENC000484 |  |
0.684 | D0T9TJ |  |
0.376 | ||
| ENC000050 |  |
0.676 | D0XN8C |  |
0.371 | ||