NPs Basic Information
|
Name |
3-Methoxy-4-hydroxy-6-methylpyridine-2(1H)-one
|
| Molecular Formula | C7H9NO3 | |
| IUPAC Name* |
4-hydroxy-3-methoxy-6-methyl-1H-pyridin-2-one
|
|
| SMILES |
CC1=CC(=C(C(=O)N1)OC)O
|
|
| InChI |
InChI=1S/C7H9NO3/c1-4-3-5(9)6(11-2)7(10)8-4/h3H,1-2H3,(H2,8,9,10)
|
|
| InChIKey |
YDQJXKAOKAHMEM-UHFFFAOYSA-N
|
|
| Synonyms |
3-hydroxy-2-methoxy-5-methylpyridin-2(1H)-one; 3-Methoxy-4-hydroxy-6-methylpyridine-2(1H)-one
|
|
| CAS | NA | |
| PubChem CID | 102139411 | |
| 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: | 155.15 | ALogp: | 0.1 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 58.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 11 | QED Weighted: | 0.63 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.68 | MDCK Permeability: | 0.00000921 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.021 |
| Human Intestinal Absorption (HIA): | 0.016 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.862 | Plasma Protein Binding (PPB): | 38.83% |
| Volume Distribution (VD): | 0.715 | Fu: | 46.01% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.352 | CYP1A2-substrate: | 0.922 |
| CYP2C19-inhibitor: | 0.052 | CYP2C19-substrate: | 0.241 |
| CYP2C9-inhibitor: | 0.012 | CYP2C9-substrate: | 0.69 |
| CYP2D6-inhibitor: | 0.047 | CYP2D6-substrate: | 0.52 |
| CYP3A4-inhibitor: | 0.019 | CYP3A4-substrate: | 0.2 |
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ADMET: Excretion
| Clearance (CL): | 5.17 | Half-life (T1/2): | 0.746 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.519 |
| Drug-inuced Liver Injury (DILI): | 0.209 | AMES Toxicity: | 0.018 |
| Rat Oral Acute Toxicity: | 0.494 | Maximum Recommended Daily Dose: | 0.025 |
| Skin Sensitization: | 0.499 | Carcinogencity: | 0.105 |
| Eye Corrosion: | 0.127 | Eye Irritation: | 0.891 |
| Respiratory Toxicity: | 0.78 |
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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 | ||
| ENC004720 |  |
0.404 | D0E9CD |  |
0.283 | ||
| ENC004675 |  |
0.385 | D0N0OU |  |
0.250 | ||
| ENC006031 |  |
0.358 | D0G4KG |  |
0.242 | ||
| ENC005553 |  |
0.358 | D06GCK |  |
0.241 | ||
| ENC004721 |  |
0.352 | D06GIP |  |
0.234 | ||
| ENC005125 |  |
0.341 | D0I0DS |  |
0.231 | ||
| ENC004925 |  |
0.340 | D01PZD |  |
0.231 | ||
| ENC004990 |  |
0.339 | D08SKH |  |
0.230 | ||
| ENC000172 |  |
0.333 | D07MEH |  |
0.219 | ||
| ENC003935 |  |
0.333 | D0C6DT |  |
0.215 | ||