NPs Basic Information
|
Name |
1-Cyclohexyldimethylsilyloxy-3,5-dimethylbenzene
|
| Molecular Formula | C16H26OSi | |
| IUPAC Name* |
cyclohexyl-(3,5-dimethylphenoxy)-dimethylsilane
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|
| SMILES |
CC1=CC(=CC(=C1)O[Si](C)(C)C2CCCCC2)C
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|
| InChI |
InChI=1S/C16H26OSi/c1-13-10-14(2)12-15(11-13)17-18(3,4)16-8-6-5-7-9-16/h10-12,16H,5-9H2,1-4H3
|
|
| InChIKey |
ZTYQWABOHIMEKZ-UHFFFAOYSA-N
|
|
| Synonyms |
1-Cyclohexyldimethylsilyloxy-3,5-dimethylbenzene
|
|
| CAS | NA | |
| PubChem CID | 532617 | |
| 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: | 262.46 | ALogp: | 5.2 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 9.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.653 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.58 | MDCK Permeability: | 0.00001450 |
| Pgp-inhibitor: | 0.059 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.965 |
| 30% Bioavailability (F30%): | 0.956 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.059 | Plasma Protein Binding (PPB): | 100.07% |
| Volume Distribution (VD): | 6.01 | Fu: | 0.45% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.392 | CYP1A2-substrate: | 0.926 |
| CYP2C19-inhibitor: | 0.865 | CYP2C19-substrate: | 0.892 |
| CYP2C9-inhibitor: | 0.583 | CYP2C9-substrate: | 0.937 |
| CYP2D6-inhibitor: | 0.123 | CYP2D6-substrate: | 0.9 |
| CYP3A4-inhibitor: | 0.633 | CYP3A4-substrate: | 0.248 |
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ADMET: Excretion
| Clearance (CL): | 4.379 | Half-life (T1/2): | 0.182 |
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ADMET: Toxicity
| hERG Blockers: | 0.112 | Human Hepatotoxicity (H-HT): | 0.042 |
| Drug-inuced Liver Injury (DILI): | 0.225 | AMES Toxicity: | 0.026 |
| Rat Oral Acute Toxicity: | 0.017 | Maximum Recommended Daily Dose: | 0.187 |
| Skin Sensitization: | 0.762 | Carcinogencity: | 0.053 |
| Eye Corrosion: | 0.978 | Eye Irritation: | 0.992 |
| Respiratory Toxicity: | 0.075 |
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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 | ||
| ENC000692 |  |
0.426 | D07GRH |  |
0.373 | ||
| ENC001306 |  |
0.383 | D0S5CH |  |
0.338 | ||
| ENC000242 |  |
0.345 | D0WO8W |  |
0.250 | ||
| ENC000491 |  |
0.338 | D0P6VV |  |
0.247 | ||
| ENC000736 |  |
0.311 | D03DVJ |  |
0.246 | ||
| ENC000080 |  |
0.282 | D09OBB |  |
0.241 | ||
| ENC002445 |  |
0.276 | D05GKD |  |
0.241 | ||
| ENC004151 |  |
0.275 | D08MRN |  |
0.235 | ||
| ENC005186 |  |
0.270 | D09RHQ |  |
0.233 | ||
| ENC002425 |  |
0.267 | D0W8SB |  |
0.225 | ||