NPs Basic Information
|
Name |
Benzeneacetic acid, alpha-oxo-, trimethylsilyl ester
|
| Molecular Formula | C11H14O3Si | |
| IUPAC Name* |
trimethylsilyl 2-oxo-2-phenylacetate
|
|
| SMILES |
C[Si](C)(C)OC(=O)C(=O)C1=CC=CC=C1
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|
| InChI |
InChI=1S/C11H14O3Si/c1-15(2,3)14-11(13)10(12)9-7-5-4-6-8-9/h4-8H,1-3H3
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|
| InChIKey |
IZVHGWPJDQCENH-UHFFFAOYSA-N
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|
| Synonyms |
Benzoylformic acid TMS; Benzeneacetic acid, .alpha.-oxo-, trimethylsilyl ester; Phenylglyoxylic acid, TMS derivative; 55517-36-7; Benzoylformic acid, mono-TMS; SCHEMBL11481281; Trimethylsilyl oxo(phenyl)acetate; DTXSID501347111; Trimethylsilyl oxo(phenyl)acetate #; alpha-Oxobenzeneacetic acid trimethylsilyl ester
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|
| CAS | 55517-36-7 | |
| PubChem CID | 521631 | |
| 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: | 222.31 | ALogp: | 2.2 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 43.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.448 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.516 | MDCK Permeability: | 0.00003820 |
| Pgp-inhibitor: | 0.023 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.017 | 20% Bioavailability (F20%): | 0.039 |
| 30% Bioavailability (F30%): | 0.104 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.038 | Plasma Protein Binding (PPB): | 98.61% |
| Volume Distribution (VD): | 0.816 | Fu: | 2.44% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.965 | CYP1A2-substrate: | 0.95 |
| CYP2C19-inhibitor: | 0.248 | CYP2C19-substrate: | 0.17 |
| CYP2C9-inhibitor: | 0.273 | CYP2C9-substrate: | 0.579 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.174 |
| CYP3A4-inhibitor: | 0.015 | CYP3A4-substrate: | 0.237 |
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ADMET: Excretion
| Clearance (CL): | 1.78 | Half-life (T1/2): | 0.684 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.026 |
| Drug-inuced Liver Injury (DILI): | 0.23 | AMES Toxicity: | 0.104 |
| Rat Oral Acute Toxicity: | 0.007 | Maximum Recommended Daily Dose: | 0.022 |
| Skin Sensitization: | 0.933 | Carcinogencity: | 0.257 |
| Eye Corrosion: | 0.691 | Eye Irritation: | 0.994 |
| Respiratory Toxicity: | 0.228 |
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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 | ||
| ENC000174 |  |
0.478 | D0X9RY |  |
0.444 | ||
| ENC000192 |  |
0.477 | D0B7OD |  |
0.397 | ||
| ENC000175 |  |
0.449 | D0S7VO |  |
0.364 | ||
| ENC000013 |  |
0.444 | D07ONP |  |
0.357 | ||
| ENC000076 |  |
0.444 | D04DXN |  |
0.353 | ||
| ENC001012 |  |
0.439 | D0W9WF |  |
0.348 | ||
| ENC000637 |  |
0.434 | D05OFX |  |
0.343 | ||
| ENC000651 |  |
0.429 | D04XPW |  |
0.342 | ||
| ENC000733 |  |
0.429 | D0GY5Z |  |
0.339 | ||
| ENC001397 |  |
0.426 | D02IHW |  |
0.329 | ||