NPs Basic Information
|
Name |
5,6-Dihydro-4-methoxy-2H-pyran-2-one
|
| Molecular Formula | C6H8O3 | |
| IUPAC Name* |
4-methoxy-2,3-dihydropyran-6-one
|
|
| SMILES |
COC1=CC(=O)OCC1
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|
| InChI |
InChI=1S/C6H8O3/c1-8-5-2-3-9-6(7)4-5/h4H,2-3H2,1H3
|
|
| InChIKey |
MEZHTUKDGVTUCD-UHFFFAOYSA-N
|
|
| Synonyms |
5,6-Dihydro-4-methoxy-2H-pyran-2-one; 83920-64-3; 4-methoxy-5,6-dihydro-2H-pyran-2-one; SCHEMBL8519835; CHEBI:173478; DTXSID501288933; 4-methoxy-2,3-dihydropyran-6-one; 2H-Pyran-2-one,5,6-dihydro-4-methoxy-(9CI)
|
|
| CAS | 83920-64-3 | |
| PubChem CID | 15086343 | |
| 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: | 128.13 | ALogp: | 0.4 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 35.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 9 | QED Weighted: | 0.491 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.412 | MDCK Permeability: | 0.00007250 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.935 |
| 30% Bioavailability (F30%): | 0.975 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.987 | Plasma Protein Binding (PPB): | 27.91% |
| Volume Distribution (VD): | 0.548 | Fu: | 73.77% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.788 | CYP1A2-substrate: | 0.614 |
| CYP2C19-inhibitor: | 0.521 | CYP2C19-substrate: | 0.812 |
| CYP2C9-inhibitor: | 0.099 | CYP2C9-substrate: | 0.286 |
| CYP2D6-inhibitor: | 0.025 | CYP2D6-substrate: | 0.405 |
| CYP3A4-inhibitor: | 0.027 | CYP3A4-substrate: | 0.287 |
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ADMET: Excretion
| Clearance (CL): | 8.027 | Half-life (T1/2): | 0.858 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.85 |
| Drug-inuced Liver Injury (DILI): | 0.082 | AMES Toxicity: | 0.627 |
| Rat Oral Acute Toxicity: | 0.069 | Maximum Recommended Daily Dose: | 0.45 |
| Skin Sensitization: | 0.95 | Carcinogencity: | 0.674 |
| Eye Corrosion: | 0.935 | Eye Irritation: | 0.986 |
| Respiratory Toxicity: | 0.404 |
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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 | ||
| ENC005108 |  |
0.567 | D0Z8AA |  |
0.370 | ||
| ENC001280 |  |
0.567 | D0L1WV |  |
0.276 | ||
| ENC005200 |  |
0.410 | D02DPU |  |
0.207 | ||
| ENC002838 |  |
0.410 | D0Q5MQ |  |
0.185 | ||
| ENC005910 |  |
0.333 | D0U0KW |  |
0.176 | ||
| ENC005909 |  |
0.333 | D00EEL |  |
0.174 | ||
| ENC004712 |  |
0.333 | D0X5KF |  |
0.173 | ||
| ENC005857 |  |
0.320 | D04QSJ |  |
0.171 | ||
| ENC000980 |  |
0.320 | D0E9CD |  |
0.170 | ||
| ENC002876 |  |
0.308 | D0TY5N |  |
0.170 | ||