NPs Basic Information
|
Name |
Tris(tert-butyldimethylsilyloxy)arsane
|
| Molecular Formula | C18H45AsO3Si3 | |
| IUPAC Name* |
tris[tert-butyl(dimethyl)silyl] arsorite
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|
| SMILES |
CC(C)(C)[Si](C)(C)O[As](O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
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|
| InChI |
InChI=1S/C18H45AsO3Si3/c1-16(2,3)23(10,11)20-19(21-24(12,13)17(4,5)6)22-25(14,15)18(7,8)9/h1-15H3
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|
| InChIKey |
USFSDFMFEDELDX-UHFFFAOYSA-N
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|
| Synonyms |
tris-t-butyldimethylsilyloxy-arsane; Tris(tert-butyldimethylsilyloxy)arsane; Arsenous acid, tris(tert-butyldimethylsilyl) ester
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|
| CAS | NA | |
| PubChem CID | 91733954 | |
| 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: | 468.7 | ALogp: | 7.0 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 27.7 | Aromatic Rings: | 0 |
| Heavy Atoms: | 25 | QED Weighted: | 0.394 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.231 | MDCK Permeability: | 0.00002090 |
| Pgp-inhibitor: | 0.889 | Pgp-substrate: | 0.033 |
| Human Intestinal Absorption (HIA): | 0.705 | 20% Bioavailability (F20%): | 0.262 |
| 30% Bioavailability (F30%): | 0.039 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.01 | Plasma Protein Binding (PPB): | 104.52% |
| Volume Distribution (VD): | 3.34 | Fu: | 1.19% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.176 | CYP1A2-substrate: | 0.936 |
| CYP2C19-inhibitor: | 0.737 | CYP2C19-substrate: | 0.967 |
| CYP2C9-inhibitor: | 0.548 | CYP2C9-substrate: | 0.885 |
| CYP2D6-inhibitor: | 0.27 | CYP2D6-substrate: | 0.91 |
| CYP3A4-inhibitor: | 0.686 | CYP3A4-substrate: | 0.242 |
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ADMET: Excretion
| Clearance (CL): | 3.896 | Half-life (T1/2): | 0.725 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.007 |
| Drug-inuced Liver Injury (DILI): | 0.038 | AMES Toxicity: | 0.033 |
| Rat Oral Acute Toxicity: | 0.019 | Maximum Recommended Daily Dose: | 0.038 |
| Skin Sensitization: | 0.319 | Carcinogencity: | 0.08 |
| Eye Corrosion: | 1 | Eye Irritation: | 0.996 |
| Respiratory Toxicity: | 0.91 |
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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 | ||
| ENC000530 |  |
0.276 | D0H2DQ |  |
0.211 | ||
| ENC000562 |  |
0.274 | D01JFT |  |
0.157 | ||
| ENC000373 |  |
0.260 | D0ML1F |  |
0.126 | ||
| ENC001785 |  |
0.258 | D0V3YT |  |
0.114 | ||
| ENC001784 |  |
0.257 | D07XYV |  |
0.113 | ||
| ENC001783 |  |
0.245 | D0W7WC |  |
0.113 | ||
| ENC001271 |  |
0.241 | D00NJL |  |
0.107 | ||
| ENC001404 |  |
0.239 | D07IQS |  |
0.099 | ||
| ENC001122 |  |
0.226 | D0Z1ZM |  |
0.095 | ||
| ENC001175 |  |
0.225 | D03HJK |  |
0.095 | ||