NPs Basic Information
|
Name |
6-hydroxymethyl-4-methoxy-5,6-dihydro-2H-pyran-2-one
|
| Molecular Formula | C7H10O4 | |
| IUPAC Name* |
2-(hydroxymethyl)-4-methoxy-2,3-dihydropyran-6-one
|
|
| SMILES |
COC1=CC(=O)OC(CO)C1
|
|
| InChI |
InChI=1S/C7H10O4/c1-10-5-2-6(4-8)11-7(9)3-5/h3,6,8H,2,4H2,1H3/t6-/m1/s1
|
|
| InChIKey |
QUJDFTSXJVDPHX-ZCFIWIBFSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 158.15 | ALogp: | -0.2 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 11 | QED Weighted: | 0.585 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.461 | MDCK Permeability: | 0.00046500 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.421 |
| 30% Bioavailability (F30%): | 0.98 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.924 | Plasma Protein Binding (PPB): | 16.47% |
| Volume Distribution (VD): | 0.574 | Fu: | 76.42% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.041 | CYP1A2-substrate: | 0.144 |
| CYP2C19-inhibitor: | 0.059 | CYP2C19-substrate: | 0.793 |
| CYP2C9-inhibitor: | 0.017 | CYP2C9-substrate: | 0.206 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.368 |
| CYP3A4-inhibitor: | 0.032 | CYP3A4-substrate: | 0.257 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 5.332 | Half-life (T1/2): | 0.932 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.917 |
| Drug-inuced Liver Injury (DILI): | 0.084 | AMES Toxicity: | 0.12 |
| Rat Oral Acute Toxicity: | 0.079 | Maximum Recommended Daily Dose: | 0.721 |
| Skin Sensitization: | 0.896 | Carcinogencity: | 0.643 |
| Eye Corrosion: | 0.047 | Eye Irritation: | 0.58 |
| Respiratory Toxicity: | 0.254 |
——————————————————————————————————————————
*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 | ||
 |
D0L1WV |  |
0.362 | ||||
|
D0Z9QR |  |
0.241 | ||||
|
D06FDR |  |
0.215 | ||||
|
D0X7JN |  |
0.214 | ||||
|
D01JQJ |  |
0.213 | ||||
|
D0S5CH |  |
0.210 | ||||
|
D0CL9S |  |
0.206 | ||||
|
D07TQV |  |
0.200 | ||||
|
D07MGA |  |
0.197 | ||||
|
D07AHW |  |
0.196 | ||||