NPs Basic Information
|
Name |
2-Butyl(dimethyl)silyloxybutane
|
| Molecular Formula | C10H24OSi | |
| IUPAC Name* |
butan-2-yloxy-butyl-dimethylsilane
|
|
| SMILES |
CCCC[Si](C)(C)OC(C)CC
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|
| InChI |
InChI=1S/C10H24OSi/c1-6-8-9-12(4,5)11-10(3)7-2/h10H,6-9H2,1-5H3
|
|
| InChIKey |
KCWSZJCCDMMHSL-UHFFFAOYSA-N
|
|
| Synonyms |
2-Butyl(dimethyl)silyloxybutane; Sec-butoxy(butyl)dimethylsilane #
|
|
| CAS | NA | |
| PubChem CID | 582888 | |
| 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: | 188.38 | ALogp: | 3.8 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 9.2 | Aromatic Rings: | 0 |
| Heavy Atoms: | 12 | QED Weighted: | 0.558 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.297 | MDCK Permeability: | 0.00001650 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.314 |
| 30% Bioavailability (F30%): | 0.019 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.016 | Plasma Protein Binding (PPB): | 99.13% |
| Volume Distribution (VD): | 1.921 | Fu: | 0.97% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.807 | CYP1A2-substrate: | 0.942 |
| CYP2C19-inhibitor: | 0.133 | CYP2C19-substrate: | 0.939 |
| CYP2C9-inhibitor: | 0.197 | CYP2C9-substrate: | 0.847 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.383 |
| CYP3A4-inhibitor: | 0.031 | CYP3A4-substrate: | 0.178 |
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ADMET: Excretion
| Clearance (CL): | 4.009 | Half-life (T1/2): | 0.405 |
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ADMET: Toxicity
| hERG Blockers: | 0.025 | Human Hepatotoxicity (H-HT): | 0.047 |
| Drug-inuced Liver Injury (DILI): | 0.043 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.005 | Maximum Recommended Daily Dose: | 0.039 |
| Skin Sensitization: | 0.152 | Carcinogencity: | 0.109 |
| Eye Corrosion: | 0.98 | Eye Irritation: | 0.989 |
| Respiratory Toxicity: | 0.737 |
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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 | ||
| ENC001314 |  |
0.538 | D0ZK8H |  |
0.275 | ||
| ENC001269 |  |
0.436 | D01QLH |  |
0.233 | ||
| ENC000903 |  |
0.390 | D0Y3KG |  |
0.213 | ||
| ENC000554 |  |
0.349 | D04MWJ |  |
0.208 | ||
| ENC000506 |  |
0.341 | D0U8AT |  |
0.203 | ||
| ENC001129 |  |
0.340 | D05PLH |  |
0.200 | ||
| ENC000833 |  |
0.333 | D0G7DJ |  |
0.197 | ||
| ENC000797 |  |
0.326 | D07ZTO |  |
0.184 | ||
| ENC000849 |  |
0.326 | D0O3AB |  |
0.183 | ||
| ENC000769 |  |
0.320 | D02KBD |  |
0.180 | ||