NPs Basic Information
|
Name |
5-hydroxy-4-oxo-4H-pyran-2-ethyl formate
|
| Molecular Formula | C8H8O5 | |
| IUPAC Name* |
ethyl5-hydroxy-4-oxopyran-2-carboxylate
|
|
| SMILES |
CCOC(=O)c1cc(=O)c(O)co1
|
|
| InChI |
InChI=1S/C8H8O5/c1-2-12-8(11)7-3-5(9)6(10)4-13-7/h3-4,10H,2H2,1H3
|
|
| InChIKey |
MBSTYAYGWHEPPL-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 184.15 | ALogp: | 0.5 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.691 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.559 | MDCK Permeability: | 0.00002180 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.116 |
| 30% Bioavailability (F30%): | 0.762 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.444 | Plasma Protein Binding (PPB): | 79.61% |
| Volume Distribution (VD): | 0.557 | Fu: | 34.70% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.89 | CYP1A2-substrate: | 0.25 |
| CYP2C19-inhibitor: | 0.246 | CYP2C19-substrate: | 0.065 |
| CYP2C9-inhibitor: | 0.12 | CYP2C9-substrate: | 0.701 |
| CYP2D6-inhibitor: | 0.08 | CYP2D6-substrate: | 0.309 |
| CYP3A4-inhibitor: | 0.018 | CYP3A4-substrate: | 0.166 |
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ADMET: Excretion
| Clearance (CL): | 10.978 | Half-life (T1/2): | 0.901 |
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ADMET: Toxicity
| hERG Blockers: | 0.039 | Human Hepatotoxicity (H-HT): | 0.026 |
| Drug-inuced Liver Injury (DILI): | 0.263 | AMES Toxicity: | 0.018 |
| Rat Oral Acute Toxicity: | 0.061 | Maximum Recommended Daily Dose: | 0.013 |
| Skin Sensitization: | 0.107 | Carcinogencity: | 0.445 |
| Eye Corrosion: | 0.064 | Eye Irritation: | 0.972 |
| Respiratory Toxicity: | 0.111 |
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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 | ||
| ENC004766 |  |
0.458 | D0Q8ZX |  |
0.308 | ||
| ENC000101 |  |
0.442 | D0Y6KO |  |
0.306 | ||
| ENC005611 |  |
0.364 | D0D5GD |  |
0.263 | ||
| ENC004672 |  |
0.361 | D0U0OT |  |
0.250 | ||
| ENC002506 |  |
0.348 | D0O6KE |  |
0.247 | ||
| ENC005612 |  |
0.339 | D02CKX |  |
0.241 | ||
| ENC000964 |  |
0.333 | D0NU2H |  |
0.238 | ||
| ENC005932 |  |
0.328 | D0BA6T |  |
0.233 | ||
| ENC006095 |  |
0.327 | D0C4YC |  |
0.231 | ||
| ENC003614 |  |
0.321 | D01WJL |  |
0.231 | ||