NPs Basic Information
|
Name |
1,4-Cyclohexadiene, 1,3,6-tris(trimethylsilyl)-
|
| Molecular Formula | C15H32Si3 | |
| IUPAC Name* |
[2,4-bis(trimethylsilyl)cyclohexa-2,5-dien-1-yl]-trimethylsilane
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|
| SMILES |
C[Si](C)(C)C1C=CC(C(=C1)[Si](C)(C)C)[Si](C)(C)C
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|
| InChI |
InChI=1S/C15H32Si3/c1-16(2,3)13-10-11-14(17(4,5)6)15(12-13)18(7,8)9/h10-14H,1-9H3
|
|
| InChIKey |
GQUJPSREMODSDN-UHFFFAOYSA-N
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|
| Synonyms |
1,4-Cyclohexadiene, 1,3,6-tris(trimethylsilyl)-; [2,4-Bis(trimethylsilyl)-2,5-cyclohexadien-1-yl](trimethyl)silane #
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|
| CAS | NA | |
| PubChem CID | 552976 | |
| 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: | 296.67 | ALogp: | 5.8 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.449 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.314 | MDCK Permeability: | 0.00043679 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.01 |
| Human Intestinal Absorption (HIA): | 0.969 | 20% Bioavailability (F20%): | 0.213 |
| 30% Bioavailability (F30%): | 0.132 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.042 | Plasma Protein Binding (PPB): | 67.19% |
| Volume Distribution (VD): | 3.207 | Fu: | 37.05% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.394 | CYP1A2-substrate: | 0.986 |
| CYP2C19-inhibitor: | 0.041 | CYP2C19-substrate: | 0.871 |
| CYP2C9-inhibitor: | 0.022 | CYP2C9-substrate: | 0.085 |
| CYP2D6-inhibitor: | 0.02 | CYP2D6-substrate: | 0.292 |
| CYP3A4-inhibitor: | 0.408 | CYP3A4-substrate: | 0.645 |
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ADMET: Excretion
| Clearance (CL): | 2.003 | Half-life (T1/2): | 0.72 |
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ADMET: Toxicity
| hERG Blockers: | 0 | Human Hepatotoxicity (H-HT): | 0.009 |
| Drug-inuced Liver Injury (DILI): | 0.087 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0 | Maximum Recommended Daily Dose: | 0.039 |
| Skin Sensitization: | 0.038 | Carcinogencity: | 0.009 |
| Eye Corrosion: | 0.395 | Eye Irritation: | 0.924 |
| Respiratory Toxicity: | 0.937 |
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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 | ||
| ENC001122 |  |
0.338 | D02LTL |  |
0.129 | ||
| ENC001123 |  |
0.316 | D0QC3M |  |
0.125 | ||
| ENC001149 |  |
0.316 | D08USJ |  |
0.115 | ||
| ENC001272 |  |
0.307 | D07DIM |  |
0.115 | ||
| ENC001182 |  |
0.294 | D0H0ND |  |
0.114 | ||
| ENC001404 |  |
0.288 | D0A3HB |  |
0.113 | ||
| ENC001385 |  |
0.284 | D0Z8EX |  |
0.113 | ||
| ENC000530 |  |
0.280 | D0P1FO |  |
0.112 | ||
| ENC001785 |  |
0.244 | D01JFT |  |
0.111 | ||
| ENC001784 |  |
0.231 | D07XYV |  |
0.108 | ||