NPs Basic Information
|
Name |
6-Isovaleryl-4-methoxy-pyran-2-one
|
| Molecular Formula | C11H14O4 | |
| IUPAC Name* |
4-methoxy-6-(3-methylbutanoyl)pyran-2-one
|
|
| SMILES |
CC(C)CC(=O)C1=CC(=CC(=O)O1)OC
|
|
| InChI |
InChI=1S/C11H14O4/c1-7(2)4-9(12)10-5-8(14-3)6-11(13)15-10/h5-7H,4H2,1-3H3
|
|
| InChIKey |
RRGHBDAPLFZCII-UHFFFAOYSA-N
|
|
| Synonyms |
6-isovaleryl-4-methoxy-pyran-2-one
|
|
| CAS | NA | |
| PubChem CID | 134817862 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 1.6 |
| 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: | 0.716 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.569 | MDCK Permeability: | 0.00002000 |
| Pgp-inhibitor: | 0.492 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.013 |
| 30% Bioavailability (F30%): | 0.983 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.686 | Plasma Protein Binding (PPB): | 77.82% |
| Volume Distribution (VD): | 0.795 | Fu: | 30.41% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.846 | CYP1A2-substrate: | 0.892 |
| CYP2C19-inhibitor: | 0.75 | CYP2C19-substrate: | 0.487 |
| CYP2C9-inhibitor: | 0.485 | CYP2C9-substrate: | 0.794 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.768 |
| CYP3A4-inhibitor: | 0.031 | CYP3A4-substrate: | 0.195 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 10.505 | Half-life (T1/2): | 0.709 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.077 | Human Hepatotoxicity (H-HT): | 0.134 |
| Drug-inuced Liver Injury (DILI): | 0.537 | AMES Toxicity: | 0.053 |
| Rat Oral Acute Toxicity: | 0.092 | Maximum Recommended Daily Dose: | 0.068 |
| Skin Sensitization: | 0.196 | Carcinogencity: | 0.281 |
| Eye Corrosion: | 0.452 | Eye Irritation: | 0.966 |
| Respiratory Toxicity: | 0.425 |
——————————————————————————————————————————
*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 | ||
| ENC005908 |  |
0.569 | D0DJ1B |  |
0.279 | ||
| ENC002738 |  |
0.563 | D0O6KE |  |
0.261 | ||
| ENC002315 |  |
0.563 | D05CKR |  |
0.257 | ||
| ENC002754 |  |
0.536 | D02XJY |  |
0.254 | ||
| ENC002656 |  |
0.529 | D06REO |  |
0.253 | ||
| ENC002737 |  |
0.510 | D09GYT |  |
0.250 | ||
| ENC002733 |  |
0.492 | D0AN7B |  |
0.239 | ||
| ENC002479 |  |
0.472 | D09PJX |  |
0.238 | ||
| ENC002736 |  |
0.463 | D0T1LK |  |
0.237 | ||
| ENC005564 |  |
0.421 | D0G5UB |  |
0.235 | ||