NPs Basic Information
|
Name |
Cyclohexyldimethoxymethylsilane
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| Molecular Formula | C9H20O2Si | |
| IUPAC Name* |
cyclohexyl-dimethoxy-methylsilane
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|
| SMILES |
CO[Si](C)(C1CCCCC1)OC
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|
| InChI |
InChI=1S/C9H20O2Si/c1-10-12(3,11-2)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3
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|
| InChIKey |
SJJCABYOVIHNPZ-UHFFFAOYSA-N
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|
| Synonyms |
17865-32-6; Cyclohexyldimethoxymethylsilane; Cyclohexyldimethoxy(methyl)silane; Cyclohexyl(dimethoxy)methylsilane; cyclohexyl-dimethoxy-methylsilane; Cyclohexylmethyldimethoxysilane; Silane, cyclohexyldimethoxymethyl-; Cyclohexane, (dimethoxymethylsilyl)-; Methylcyclohexyldimethoxysilane; cyclohexyl(methyl)dimethoxysilane; cyclohexyl methyl dimethoxy silane; CM8650; EC 402-140-1; SCHEMBL21032; cyclohexyldimethoxymethyl silane; CHMS 112; SJJCABYOVIHNPZ-UHFFFAOYSA-; cyclohexyl dimethoxy methyl silane; DTXSID40864805; Methyl-cyclohexyl-dimethoxy-silane; Cyclohexyl(dimethoxy)methylsilane #; ACT09142; AMY39312; MFCD00071752; AKOS008901356; ZINC169744937; METHYL CYCLOHEXYL DIMETHOXY SILANE; DB-044339; C1982; FT-0624214; F71182; S05200; J-011391
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|
| CAS | 17865-32-6 | |
| PubChem CID | 569301 | |
| 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: | 188.34 | ALogp: | 2.7 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 18.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 12 | QED Weighted: | 0.631 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.303 | MDCK Permeability: | 0.00002620 |
| Pgp-inhibitor: | 0.018 | Pgp-substrate: | 0.469 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.154 |
| 30% Bioavailability (F30%): | 0.011 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.121 | Plasma Protein Binding (PPB): | 95.06% |
| Volume Distribution (VD): | 0.943 | Fu: | 2.09% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.311 | CYP1A2-substrate: | 0.941 |
| CYP2C19-inhibitor: | 0.173 | CYP2C19-substrate: | 0.924 |
| CYP2C9-inhibitor: | 0.108 | CYP2C9-substrate: | 0.809 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.88 |
| CYP3A4-inhibitor: | 0.075 | CYP3A4-substrate: | 0.182 |
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ADMET: Excretion
| Clearance (CL): | 4.626 | Half-life (T1/2): | 0.334 |
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ADMET: Toxicity
| hERG Blockers: | 0.089 | Human Hepatotoxicity (H-HT): | 0.076 |
| Drug-inuced Liver Injury (DILI): | 0.055 | AMES Toxicity: | 0.103 |
| Rat Oral Acute Toxicity: | 0.027 | Maximum Recommended Daily Dose: | 0.022 |
| Skin Sensitization: | 0.451 | Carcinogencity: | 0.066 |
| Eye Corrosion: | 0.994 | Eye Irritation: | 0.994 |
| Respiratory Toxicity: | 0.187 |
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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 | ||
| ENC001186 |  |
0.383 | D03DVJ |  |
0.333 | ||
| ENC000492 |  |
0.356 | D07GRH |  |
0.250 | ||
| ENC000644 |  |
0.333 | D04URO |  |
0.237 | ||
| ENC001169 |  |
0.304 | D04JPJ |  |
0.230 | ||
| ENC001222 |  |
0.288 | D08MRN |  |
0.222 | ||
| ENC000183 |  |
0.282 | D07XJM |  |
0.215 | ||
| ENC001283 |  |
0.269 | D0N4PZ |  |
0.212 | ||
| ENC000170 |  |
0.255 | D0D1MA |  |
0.212 | ||
| ENC001167 |  |
0.254 | D0OK5I |  |
0.210 | ||
| ENC001191 |  |
0.250 | D0W8SB |  |
0.195 | ||