NPs Basic Information
|
Name |
Ethyl 2,2-dimethyl-5-oxoheptanoate
|
| Molecular Formula | C11H20O3 | |
| IUPAC Name* |
ethyl 2,2-dimethyl-5-oxoheptanoate
|
|
| SMILES |
CCC(=O)CCC(C)(C)C(=O)OCC
|
|
| InChI |
InChI=1S/C11H20O3/c1-5-9(12)7-8-11(3,4)10(13)14-6-2/h5-8H2,1-4H3
|
|
| InChIKey |
BCDQFWYBQYDFNP-UHFFFAOYSA-N
|
|
| Synonyms |
Ethyl 2,2-dimethyl-5-oxoheptanoate; 5-Keto-2,2-dimethylheptanoic acid, ethyl(ester); Ethyl 2,2-dimethyl-5-oxoheptanoate #
|
|
| CAS | NA | |
| PubChem CID | 545903 | |
| 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: | 200.27 | ALogp: | 1.8 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 43.4 | Aromatic Rings: | 0 |
| Heavy Atoms: | 14 | QED Weighted: | 0.619 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.494 | MDCK Permeability: | 0.00003050 |
| Pgp-inhibitor: | 0.938 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.108 |
| 30% Bioavailability (F30%): | 0.225 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.994 | Plasma Protein Binding (PPB): | 60.44% |
| Volume Distribution (VD): | 0.617 | Fu: | 51.62% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.227 | CYP1A2-substrate: | 0.572 |
| CYP2C19-inhibitor: | 0.26 | CYP2C19-substrate: | 0.796 |
| CYP2C9-inhibitor: | 0.058 | CYP2C9-substrate: | 0.609 |
| CYP2D6-inhibitor: | 0.018 | CYP2D6-substrate: | 0.6 |
| CYP3A4-inhibitor: | 0.025 | CYP3A4-substrate: | 0.248 |
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ADMET: Excretion
| Clearance (CL): | 7 | Half-life (T1/2): | 0.815 |
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ADMET: Toxicity
| hERG Blockers: | 0.035 | Human Hepatotoxicity (H-HT): | 0.067 |
| Drug-inuced Liver Injury (DILI): | 0.287 | AMES Toxicity: | 0.125 |
| Rat Oral Acute Toxicity: | 0.029 | Maximum Recommended Daily Dose: | 0.023 |
| Skin Sensitization: | 0.091 | Carcinogencity: | 0.03 |
| Eye Corrosion: | 0.449 | Eye Irritation: | 0.87 |
| Respiratory Toxicity: | 0.036 |
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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 | ||
| ENC001051 |  |
0.400 | D05PLH |  |
0.317 | ||
| ENC000232 |  |
0.390 | D0Y4AW |  |
0.316 | ||
| ENC000758 |  |
0.383 | D0K3LW |  |
0.284 | ||
| ENC000371 |  |
0.364 | D02KBD |  |
0.283 | ||
| ENC006086 |  |
0.364 | D0J5DC |  |
0.274 | ||
| ENC001025 |  |
0.364 | D0OL6O |  |
0.265 | ||
| ENC000226 |  |
0.357 | D0AY9Q |  |
0.258 | ||
| ENC005738 |  |
0.354 | D07SJT |  |
0.254 | ||
| ENC000224 |  |
0.350 | D0O5NK |  |
0.250 | ||
| ENC000410 |  |
0.333 | D0Y6KO |  |
0.242 | ||