NPs Basic Information
|
Name |
2,4,6-Cycloheptatrien-1-one, 3,5-bis-trimethylsilyl-
|
| Molecular Formula | C13H22OSi2 | |
| IUPAC Name* |
3,5-bis(trimethylsilyl)cyclohepta-2,4,6-trien-1-one
|
|
| SMILES |
C[Si](C)(C)C1=CC(=CC(=O)C=C1)[Si](C)(C)C
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|
| InChI |
InChI=1S/C13H22OSi2/c1-15(2,3)12-8-7-11(14)9-13(10-12)16(4,5)6/h7-10H,1-6H3
|
|
| InChIKey |
KKQKZMHXOXZMTK-UHFFFAOYSA-N
|
|
| Synonyms |
2,4,6-Cycloheptatrien-1-one, 3,5-bis-trimethylsilyl-; 3,5-Bis(trimethylsilyl)-2,4,6-cycloheptatrien-1-one #
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|
| CAS | NA | |
| PubChem CID | 610038 | |
| 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: | 250.48 | ALogp: | 2.1 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.738 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.039 | MDCK Permeability: | 0.00001770 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.645 | 20% Bioavailability (F20%): | 0.012 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.01 | Plasma Protein Binding (PPB): | 83.46% |
| Volume Distribution (VD): | 1.612 | Fu: | 29.06% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.472 | CYP1A2-substrate: | 0.987 |
| CYP2C19-inhibitor: | 0.028 | CYP2C19-substrate: | 0.637 |
| CYP2C9-inhibitor: | 0.011 | CYP2C9-substrate: | 0.331 |
| CYP2D6-inhibitor: | 0.015 | CYP2D6-substrate: | 0.285 |
| CYP3A4-inhibitor: | 0.012 | CYP3A4-substrate: | 0.234 |
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ADMET: Excretion
| Clearance (CL): | 2.701 | Half-life (T1/2): | 0.5 |
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ADMET: Toxicity
| hERG Blockers: | 0.108 | Human Hepatotoxicity (H-HT): | 0.052 |
| Drug-inuced Liver Injury (DILI): | 0.057 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0 | Maximum Recommended Daily Dose: | 0.069 |
| Skin Sensitization: | 0.87 | Carcinogencity: | 0.013 |
| Eye Corrosion: | 0.996 | Eye Irritation: | 0.992 |
| Respiratory Toxicity: | 0.687 |
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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 | ||
| ENC001123 |  |
0.316 | D08USJ |  |
0.221 | ||
| ENC001122 |  |
0.301 | D06IXT |  |
0.208 | ||
| ENC001149 |  |
0.299 | D06GIP |  |
0.207 | ||
| ENC001270 |  |
0.284 | D0X4ZR |  |
0.203 | ||
| ENC001182 |  |
0.277 | D0WY5Q |  |
0.203 | ||
| ENC001373 |  |
0.259 | D0S5LH |  |
0.197 | ||
| ENC001175 |  |
0.250 | D06YPU |  |
0.194 | ||
| ENC001399 |  |
0.250 | D0EL2O |  |
0.192 | ||
| ENC000733 |  |
0.246 | D0A3HB |  |
0.190 | ||
| ENC000898 |  |
0.242 | D0W7WC |  |
0.190 | ||