NPs Basic Information
|
Name |
4-Methoxy-5-butyl-6-methyl-2H-pyran-2-one
|
| Molecular Formula | C11H16O3 | |
| IUPAC Name* |
5-butyl-4-methoxy-6-methylpyran-2-one
|
|
| SMILES |
CCCCC1=C(OC(=O)C=C1OC)C
|
|
| InChI |
InChI=1S/C11H16O3/c1-4-5-6-9-8(2)14-11(12)7-10(9)13-3/h7H,4-6H2,1-3H3
|
|
| InChIKey |
IBFIZVORYAZWLY-UHFFFAOYSA-N
|
|
| Synonyms |
CHEMBL4209628; 4-Methoxy-5-butyl-6-methyl-2H-pyran-2-one; 5-butyl-4-methoxy-6-methyl-2H-pyran-2-one
|
|
| CAS | NA | |
| PubChem CID | 102367319 | |
| ChEMBL ID | CHEMBL4209628 |
*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: | 196.24 | ALogp: | 2.3 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 35.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.743 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.613 | MDCK Permeability: | 0.00002460 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.05 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.031 |
| 30% Bioavailability (F30%): | 0.798 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.275 | Plasma Protein Binding (PPB): | 90.96% |
| Volume Distribution (VD): | 0.764 | Fu: | 15.30% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.93 | CYP1A2-substrate: | 0.96 |
| CYP2C19-inhibitor: | 0.588 | CYP2C19-substrate: | 0.827 |
| CYP2C9-inhibitor: | 0.194 | CYP2C9-substrate: | 0.867 |
| CYP2D6-inhibitor: | 0.044 | CYP2D6-substrate: | 0.886 |
| CYP3A4-inhibitor: | 0.057 | CYP3A4-substrate: | 0.253 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 10.788 | Half-life (T1/2): | 0.712 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.098 | Human Hepatotoxicity (H-HT): | 0.195 |
| Drug-inuced Liver Injury (DILI): | 0.459 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.076 | Maximum Recommended Daily Dose: | 0.058 |
| Skin Sensitization: | 0.235 | Carcinogencity: | 0.192 |
| Eye Corrosion: | 0.726 | Eye Irritation: | 0.915 |
| Respiratory Toxicity: | 0.283 |
——————————————————————————————————————————
*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 | ||
| ENC003263 |  |
0.660 | D08VYV |  |
0.260 | ||
| ENC005957 |  |
0.583 | D00MIN |  |
0.236 | ||
| ENC005954 |  |
0.560 | D0FA2O |  |
0.232 | ||
| ENC005634 |  |
0.558 | D0G4KG |  |
0.230 | ||
| ENC005635 |  |
0.525 | D0P1FO |  |
0.229 | ||
| ENC003474 |  |
0.500 | D05VIX |  |
0.229 | ||
| ENC003311 |  |
0.475 | D02LCR |  |
0.228 | ||
| ENC005636 |  |
0.474 | D0H2SY |  |
0.222 | ||
| ENC005637 |  |
0.474 | D03LGG |  |
0.222 | ||
| ENC003466 |  |
0.474 | D0U5CE |  |
0.222 | ||