NPs Basic Information
|
Name |
Methyl 18-methylnonadecanoate
|
| Molecular Formula | C21H42O2 | |
| IUPAC Name* |
methyl 18-methylnonadecanoate
|
|
| SMILES |
CC(C)CCCCCCCCCCCCCCCCC(=O)OC
|
|
| InChI |
InChI=1S/C21H42O2/c1-20(2)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21(22)23-3/h20H,4-19H2,1-3H3
|
|
| InChIKey |
IVHQIMJNEKWLSS-UHFFFAOYSA-N
|
|
| Synonyms |
methyl 18-methylnonadecanoate; 65301-91-9; 18-METHYLNONADECANOIC ACID METHYL ESTER; Nonadecanoic acid, 18-methyl, methyl ester; SCHEMBL19281393; DTXSID30336243; ZINC4557054; Q63408955
|
|
| CAS | 65301-91-9 | |
| PubChem CID | 530340 | |
| 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: | 9.8 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 18 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 23 | QED Weighted: | 0.212 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.845 | MDCK Permeability: | 0.00001150 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.93 |
| 30% Bioavailability (F30%): | 0.994 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.149 | Plasma Protein Binding (PPB): | 96.89% |
| Volume Distribution (VD): | 2.803 | Fu: | 1.51% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.142 | CYP1A2-substrate: | 0.185 |
| CYP2C19-inhibitor: | 0.322 | CYP2C19-substrate: | 0.072 |
| CYP2C9-inhibitor: | 0.135 | CYP2C9-substrate: | 0.974 |
| CYP2D6-inhibitor: | 0.097 | CYP2D6-substrate: | 0.023 |
| CYP3A4-inhibitor: | 0.292 | CYP3A4-substrate: | 0.059 |
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ADMET: Excretion
| Clearance (CL): | 4.969 | Half-life (T1/2): | 0.13 |
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ADMET: Toxicity
| hERG Blockers: | 0.248 | Human Hepatotoxicity (H-HT): | 0.029 |
| Drug-inuced Liver Injury (DILI): | 0.475 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.017 | Maximum Recommended Daily Dose: | 0.015 |
| Skin Sensitization: | 0.961 | Carcinogencity: | 0.044 |
| Eye Corrosion: | 0.939 | Eye Irritation: | 0.959 |
| Respiratory Toxicity: | 0.881 |
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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 | ||
| ENC000848 |  |
0.908 | D07ILQ |  |
0.543 | ||
| ENC001160 |  |
0.862 | D00AOJ |  |
0.483 | ||
| ENC000548 |  |
0.815 | D00FGR |  |
0.474 | ||
| ENC000280 |  |
0.812 | D0Z5SM |  |
0.434 | ||
| ENC000497 |  |
0.778 | D0O1PH |  |
0.409 | ||
| ENC001519 |  |
0.769 | D0T9TJ |  |
0.405 | ||
| ENC000496 |  |
0.768 | D0P1RL |  |
0.402 | ||
| ENC000474 |  |
0.747 | D00MLW |  |
0.367 | ||
| ENC001124 |  |
0.736 | D00STJ |  |
0.366 | ||
| ENC000271 |  |
0.725 | D05ATI |  |
0.366 | ||