NPs Basic Information
|
Name |
n-Octanoic acid,methyl(tetramethylene)silyl ester
|
| Molecular Formula | C13H26O2Si | |
| IUPAC Name* |
(1-methylsilolan-1-yl) octanoate
|
|
| SMILES |
CCCCCCCC(=O)O[Si]1(CCCC1)C
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|
| InChI |
InChI=1S/C13H26O2Si/c1-3-4-5-6-7-10-13(14)15-16(2)11-8-9-12-16/h3-12H2,1-2H3
|
|
| InChIKey |
KSSOOHVPSFPMCF-UHFFFAOYSA-N
|
|
| Synonyms |
n-Octanoic acid,methyl(tetramethylene)silyl ester; 1-Methyl-1-silolanyl octanoate #
|
|
| CAS | NA | |
| PubChem CID | 611574 | |
| 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: | 242.43 | ALogp: | 4.3 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.472 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.648 | MDCK Permeability: | 0.00003190 |
| Pgp-inhibitor: | 0.963 | Pgp-substrate: | 0.056 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.782 |
| 30% Bioavailability (F30%): | 0.238 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.029 | Plasma Protein Binding (PPB): | 99.29% |
| Volume Distribution (VD): | 1.253 | Fu: | 0.94% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.77 | CYP1A2-substrate: | 0.368 |
| CYP2C19-inhibitor: | 0.101 | CYP2C19-substrate: | 0.285 |
| CYP2C9-inhibitor: | 0.383 | CYP2C9-substrate: | 0.933 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.048 |
| CYP3A4-inhibitor: | 0.051 | CYP3A4-substrate: | 0.026 |
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ADMET: Excretion
| Clearance (CL): | 3.484 | Half-life (T1/2): | 0.534 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.052 |
| Drug-inuced Liver Injury (DILI): | 0.086 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.007 | Maximum Recommended Daily Dose: | 0.778 |
| Skin Sensitization: | 0.947 | Carcinogencity: | 0.203 |
| Eye Corrosion: | 0.976 | Eye Irritation: | 0.958 |
| Respiratory Toxicity: | 0.813 |
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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 | ||
| ENC000253 |  |
0.531 | D0AY9Q |  |
0.318 | ||
| ENC001390 |  |
0.492 | D0XN8C |  |
0.300 | ||
| ENC000249 |  |
0.473 | D03ZJE |  |
0.300 | ||
| ENC000454 |  |
0.469 | D09ANG |  |
0.280 | ||
| ENC000248 |  |
0.448 | D02AXG |  |
0.275 | ||
| ENC000451 |  |
0.442 | D0G2KD |  |
0.274 | ||
| ENC000687 |  |
0.440 | D0E4WR |  |
0.270 | ||
| ENC000030 |  |
0.440 | D0H2YX |  |
0.267 | ||
| ENC000260 |  |
0.426 | D0Z5BC |  |
0.266 | ||
| ENC000265 |  |
0.418 | D07ILQ |  |
0.265 | ||