NPs Basic Information
|
Name |
Butyl(dimethyl)propoxysilane
|
| Molecular Formula | C9H22OSi | |
| IUPAC Name* |
butyl-dimethyl-propoxysilane
|
|
| SMILES |
CCCC[Si](C)(C)OCCC
|
|
| InChI |
InChI=1S/C9H22OSi/c1-5-7-9-11(3,4)10-8-6-2/h5-9H2,1-4H3
|
|
| InChIKey |
STRYOSDPSXFBDL-UHFFFAOYSA-N
|
|
| Synonyms |
Butyl(dimethyl)propoxysilane #; SCHEMBL3482445
|
|
| CAS | NA | |
| PubChem CID | 575963 | |
| 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: | 174.36 | ALogp: | 3.4 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 9.2 | Aromatic Rings: | 0 |
| Heavy Atoms: | 11 | QED Weighted: | 0.549 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.25 | MDCK Permeability: | 0.00001920 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.695 |
| 30% Bioavailability (F30%): | 0.012 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.019 | Plasma Protein Binding (PPB): | 99.10% |
| Volume Distribution (VD): | 1.753 | Fu: | 0.96% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.869 | CYP1A2-substrate: | 0.943 |
| CYP2C19-inhibitor: | 0.125 | CYP2C19-substrate: | 0.884 |
| CYP2C9-inhibitor: | 0.18 | CYP2C9-substrate: | 0.733 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.199 |
| CYP3A4-inhibitor: | 0.019 | CYP3A4-substrate: | 0.102 |
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ADMET: Excretion
| Clearance (CL): | 5.201 | Half-life (T1/2): | 0.549 |
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ADMET: Toxicity
| hERG Blockers: | 0.069 | Human Hepatotoxicity (H-HT): | 0.023 |
| Drug-inuced Liver Injury (DILI): | 0.041 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.006 | Maximum Recommended Daily Dose: | 0.03 |
| Skin Sensitization: | 0.294 | Carcinogencity: | 0.094 |
| Eye Corrosion: | 0.993 | Eye Irritation: | 0.994 |
| Respiratory Toxicity: | 0.505 |
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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 | ||
| ENC001330 |  |
0.538 | D01QLH |  |
0.275 | ||
| ENC000659 |  |
0.426 | D0Y3KG |  |
0.222 | ||
| ENC000855 |  |
0.390 | D08HQK |  |
0.206 | ||
| ENC000776 |  |
0.378 | D0AY9Q |  |
0.203 | ||
| ENC003082 |  |
0.373 | D0H2SY |  |
0.200 | ||
| ENC000245 |  |
0.366 | D06ORU |  |
0.197 | ||
| ENC000506 |  |
0.359 | D0Q7ZG |  |
0.192 | ||
| ENC001178 |  |
0.349 | D0N6CR |  |
0.192 | ||
| ENC000905 |  |
0.341 | D0U8AT |  |
0.190 | ||
| ENC000900 |  |
0.341 | D0O3AB |  |
0.190 | ||