NPs Basic Information
|
Name |
4-(Hydroxymethyl)-5-hydroxy-2h-pyran-2-one
|
| Molecular Formula | C6H6O4 | |
| IUPAC Name* |
5-hydroxy-4-(hydroxymethyl)pyran-2-one
|
|
| SMILES |
C1=C(C(=COC1=O)O)CO
|
|
| InChI |
InChI=1S/C6H6O4/c7-2-4-1-6(9)10-3-5(4)8/h1,3,7-8H,2H2
|
|
| InChIKey |
YHVOEGJCPPEQKG-UHFFFAOYSA-N
|
|
| Synonyms |
4-(hydroxymethyl)-5-hydroxy-2h-pyran-2-one; CHEMBL4525476
|
|
| CAS | NA | |
| PubChem CID | 24864462 | |
| ChEMBL ID | CHEMBL4525476 |
*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: | 142.11 | ALogp: | -0.6 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 10 | QED Weighted: | 0.589 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.695 | MDCK Permeability: | 0.00017181 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.872 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.502 |
| 30% Bioavailability (F30%): | 0.992 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.09 | Plasma Protein Binding (PPB): | 49.13% |
| Volume Distribution (VD): | 0.678 | Fu: | 68.33% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.241 | CYP1A2-substrate: | 0.238 |
| CYP2C19-inhibitor: | 0.032 | CYP2C19-substrate: | 0.056 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.342 |
| CYP2D6-inhibitor: | 0.018 | CYP2D6-substrate: | 0.444 |
| CYP3A4-inhibitor: | 0.006 | CYP3A4-substrate: | 0.125 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 10.999 | Half-life (T1/2): | 0.923 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.074 | Human Hepatotoxicity (H-HT): | 0.104 |
| Drug-inuced Liver Injury (DILI): | 0.336 | AMES Toxicity: | 0.02 |
| Rat Oral Acute Toxicity: | 0.189 | Maximum Recommended Daily Dose: | 0.018 |
| Skin Sensitization: | 0.599 | Carcinogencity: | 0.802 |
| Eye Corrosion: | 0.232 | Eye Irritation: | 0.977 |
| Respiratory Toxicity: | 0.206 |
——————————————————————————————————————————
*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 | ||
| ENC004766 |  |
0.550 | D02ZJI |  |
0.286 | ||
| ENC000101 |  |
0.543 | D0K5CB |  |
0.286 | ||
| ENC000985 |  |
0.421 | D07MUN |  |
0.250 | ||
| ENC002875 |  |
0.366 | D01WJL |  |
0.244 | ||
| ENC006095 |  |
0.357 | D0C4YC |  |
0.244 | ||
| ENC002334 |  |
0.350 | D0T7OW |  |
0.239 | ||
| ENC006096 |  |
0.348 | D07AHW |  |
0.234 | ||
| ENC003984 |  |
0.346 | D08HVR |  |
0.231 | ||
| ENC003983 |  |
0.346 | D07MOX |  |
0.229 | ||
| ENC003365 |  |
0.333 | D0BA6T |  |
0.222 | ||