NPs Basic Information
|
Name |
5-(Trimethylsilyloxy)pentane-1-amine
|
| Molecular Formula | C8H21NOSi | |
| IUPAC Name* |
5-trimethylsilyloxypentan-1-amine
|
|
| SMILES |
C[Si](C)(C)OCCCCCN
|
|
| InChI |
InChI=1S/C8H21NOSi/c1-11(2,3)10-8-6-4-5-7-9/h4-9H2,1-3H3
|
|
| InChIKey |
QNGPFLOHTKCASJ-UHFFFAOYSA-N
|
|
| Synonyms |
5-Amino-1-pentanol, TMS derivative; 1-Pentanol, 5-amino, O-TMS; 5-(Trimethylsilyloxy)pentane-1-amine; 5-Amino-1-pentanol, trimethylsilyl ether; 5-[(Trimethylsilyl)oxy]pentan-1-amine #
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|
| CAS | NA | |
| PubChem CID | 529179 | |
| 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: | 175.34 | ALogp: | 2.0 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 35.2 | Aromatic Rings: | 0 |
| Heavy Atoms: | 11 | QED Weighted: | 0.497 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.086 | MDCK Permeability: | 0.00037115 |
| Pgp-inhibitor: | 0.289 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.061 | Plasma Protein Binding (PPB): | 67.57% |
| Volume Distribution (VD): | 1.576 | Fu: | 15.97% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.553 | CYP1A2-substrate: | 0.926 |
| CYP2C19-inhibitor: | 0.04 | CYP2C19-substrate: | 0.848 |
| CYP2C9-inhibitor: | 0.013 | CYP2C9-substrate: | 0.657 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.852 |
| CYP3A4-inhibitor: | 0.028 | CYP3A4-substrate: | 0.228 |
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ADMET: Excretion
| Clearance (CL): | 5.65 | Half-life (T1/2): | 0.667 |
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ADMET: Toxicity
| hERG Blockers: | 0.07 | Human Hepatotoxicity (H-HT): | 0.154 |
| Drug-inuced Liver Injury (DILI): | 0.025 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.056 | Maximum Recommended Daily Dose: | 0.036 |
| Skin Sensitization: | 0.845 | Carcinogencity: | 0.084 |
| Eye Corrosion: | 0.999 | Eye Irritation: | 0.406 |
| Respiratory Toxicity: | 0.973 |
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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 | ||
| ENC001177 |  |
0.906 | D0FD0H |  |
0.359 | ||
| ENC003082 |  |
0.400 | D0AY9Q |  |
0.268 | ||
| ENC001314 |  |
0.349 | D0V8PA |  |
0.255 | ||
| ENC000855 |  |
0.326 | D01QLH |  |
0.244 | ||
| ENC000897 |  |
0.317 | D05ATI |  |
0.206 | ||
| ENC001268 |  |
0.316 | D07SUG |  |
0.204 | ||
| ENC000776 |  |
0.308 | D06CIE |  |
0.196 | ||
| ENC000645 |  |
0.306 | D00DEF |  |
0.188 | ||
| ENC000570 |  |
0.306 | D0Z5SM |  |
0.186 | ||
| ENC000659 |  |
0.288 | D05QNO |  |
0.185 | ||