NPs Basic Information
|
Name |
4-Methoxy-5-(3-oxobutyl)-6-methyl-2H-pyran-2-one
|
| Molecular Formula | C11H14O4 | |
| IUPAC Name* |
4-methoxy-6-methyl-5-(3-oxobutyl)pyran-2-one
|
|
| SMILES |
CC1=C(C(=CC(=O)O1)OC)CCC(=O)C
|
|
| InChI |
InChI=1S/C11H14O4/c1-7(12)4-5-9-8(2)15-11(13)6-10(9)14-3/h6H,4-5H2,1-3H3
|
|
| InChIKey |
SPHSLZLAACRRDR-UHFFFAOYSA-N
|
|
| Synonyms |
4-methoxy-6-methyl-5-(3-oxobutyl)-2h-pyran-2-one; CHEMBL4453041; 4-Methoxy-5-(3-oxobutyl)-6-methyl-2H-pyran-2-one
|
|
| CAS | NA | |
| PubChem CID | 102367320 | |
| ChEMBL ID | CHEMBL4453041 |
*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: | 210.23 | ALogp: | 0.3 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 52.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.762 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.635 | MDCK Permeability: | 0.00002150 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.05 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.024 |
| 30% Bioavailability (F30%): | 0.049 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.248 | Plasma Protein Binding (PPB): | 78.23% |
| Volume Distribution (VD): | 0.618 | Fu: | 33.83% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.527 | CYP1A2-substrate: | 0.953 |
| CYP2C19-inhibitor: | 0.238 | CYP2C19-substrate: | 0.679 |
| CYP2C9-inhibitor: | 0.033 | CYP2C9-substrate: | 0.847 |
| CYP2D6-inhibitor: | 0.018 | CYP2D6-substrate: | 0.898 |
| CYP3A4-inhibitor: | 0.02 | CYP3A4-substrate: | 0.356 |
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ADMET: Excretion
| Clearance (CL): | 9.925 | Half-life (T1/2): | 0.821 |
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ADMET: Toxicity
| hERG Blockers: | 0.05 | Human Hepatotoxicity (H-HT): | 0.49 |
| Drug-inuced Liver Injury (DILI): | 0.332 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.038 | Maximum Recommended Daily Dose: | 0.119 |
| Skin Sensitization: | 0.263 | Carcinogencity: | 0.057 |
| Eye Corrosion: | 0.511 | Eye Irritation: | 0.828 |
| Respiratory Toxicity: | 0.024 |
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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 | ||
| ENC003262 |  |
0.660 | D05CKR |  |
0.333 | ||
| ENC005954 |  |
0.600 | D0AN7B |  |
0.257 | ||
| ENC005636 |  |
0.593 | D08VYV |  |
0.253 | ||
| ENC005957 |  |
0.560 | D09QEI |  |
0.253 | ||
| ENC001776 |  |
0.509 | D06REO |  |
0.238 | ||
| ENC005955 |  |
0.509 | D02LCR |  |
0.238 | ||
| ENC005634 |  |
0.509 | D02XJY |  |
0.236 | ||
| ENC006029 |  |
0.491 | D0UU9Y |  |
0.235 | ||
| ENC005956 |  |
0.491 | D06AAP |  |
0.233 | ||
| ENC005635 |  |
0.484 | D0U5CE |  |
0.232 | ||