NPs Basic Information
|
Name |
6-Amino-1-hexanol, TMS derivative
|
| Molecular Formula | C9H23NOSi | |
| IUPAC Name* |
6-trimethylsilyloxyhexan-1-amine
|
|
| SMILES |
C[Si](C)(C)OCCCCCCN
|
|
| InChI |
InChI=1S/C9H23NOSi/c1-12(2,3)11-9-7-5-4-6-8-10/h4-10H2,1-3H3
|
|
| InChIKey |
LYCNGDWFSVYEHD-UHFFFAOYSA-N
|
|
| Synonyms |
6-Amino-1-hexanol, TMS derivative; 1-Hexanol, 6-amino, O-TMS; 6-Amino-1-hexanol, trimethylsilyl ether; 6-[(Trimethylsilyl)oxy]hexan-1-amine #
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|
| CAS | NA | |
| PubChem CID | 529165 | |
| 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: | 189.37 | ALogp: | 2.4 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 35.2 | Aromatic Rings: | 0 |
| Heavy Atoms: | 12 | QED Weighted: | 0.493 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.026 | MDCK Permeability: | 0.00009590 |
| Pgp-inhibitor: | 0.622 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.007 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.046 | Plasma Protein Binding (PPB): | 72.05% |
| Volume Distribution (VD): | 1.716 | Fu: | 13.01% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.696 | CYP1A2-substrate: | 0.922 |
| CYP2C19-inhibitor: | 0.053 | CYP2C19-substrate: | 0.86 |
| CYP2C9-inhibitor: | 0.021 | CYP2C9-substrate: | 0.678 |
| CYP2D6-inhibitor: | 0.019 | CYP2D6-substrate: | 0.855 |
| CYP3A4-inhibitor: | 0.047 | CYP3A4-substrate: | 0.2 |
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ADMET: Excretion
| Clearance (CL): | 5.308 | Half-life (T1/2): | 0.578 |
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ADMET: Toxicity
| hERG Blockers: | 0.086 | Human Hepatotoxicity (H-HT): | 0.158 |
| Drug-inuced Liver Injury (DILI): | 0.028 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.06 | Maximum Recommended Daily Dose: | 0.034 |
| Skin Sensitization: | 0.895 | Carcinogencity: | 0.085 |
| Eye Corrosion: | 0.999 | Eye Irritation: | 0.452 |
| Respiratory Toxicity: | 0.974 |
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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 | ||
| ENC001178 |  |
0.906 | D0FD0H |  |
0.333 | ||
| ENC003082 |  |
0.404 | D0AY9Q |  |
0.276 | ||
| ENC000897 |  |
0.390 | D05ATI |  |
0.254 | ||
| ENC001268 |  |
0.368 | D0V8PA |  |
0.241 | ||
| ENC000621 |  |
0.347 | D05QNO |  |
0.231 | ||
| ENC000459 |  |
0.341 | D0Z5SM |  |
0.229 | ||
| ENC000268 |  |
0.340 | D01QLH |  |
0.227 | ||
| ENC000855 |  |
0.333 | D0E4WR |  |
0.218 | ||
| ENC000854 |  |
0.327 | D0Y8DP |  |
0.217 | ||
| ENC000279 |  |
0.327 | D0Z5BC |  |
0.214 | ||