NPs Basic Information
|
Name |
2-benzylpyrone
|
| Molecular Formula | C12H10O2 | |
| IUPAC Name* |
2-benzylpyran-4-one
|
|
| SMILES |
O=c1ccoc(Cc2ccccc2)c1
|
|
| InChI |
InChI=1S/C12H10O2/c13-11-6-7-14-12(9-11)8-10-4-2-1-3-5-10/h1-7,9H,8H2
|
|
| InChIKey |
BOUHFUZGDCMIBB-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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|
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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: | 186.21 | ALogp: | 2.2 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 30.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.721 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.429 | MDCK Permeability: | 0.00002870 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.031 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.97 |
| 30% Bioavailability (F30%): | 0.009 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.375 | Plasma Protein Binding (PPB): | 95.38% |
| Volume Distribution (VD): | 1.048 | Fu: | 1.52% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.834 | CYP1A2-substrate: | 0.527 |
| CYP2C19-inhibitor: | 0.941 | CYP2C19-substrate: | 0.192 |
| CYP2C9-inhibitor: | 0.745 | CYP2C9-substrate: | 0.422 |
| CYP2D6-inhibitor: | 0.014 | CYP2D6-substrate: | 0.474 |
| CYP3A4-inhibitor: | 0.078 | CYP3A4-substrate: | 0.605 |
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ADMET: Excretion
| Clearance (CL): | 10.032 | Half-life (T1/2): | 0.791 |
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ADMET: Toxicity
| hERG Blockers: | 0.071 | Human Hepatotoxicity (H-HT): | 0.362 |
| Drug-inuced Liver Injury (DILI): | 0.849 | AMES Toxicity: | 0.117 |
| Rat Oral Acute Toxicity: | 0.098 | Maximum Recommended Daily Dose: | 0.037 |
| Skin Sensitization: | 0.171 | Carcinogencity: | 0.676 |
| Eye Corrosion: | 0.068 | Eye Irritation: | 0.966 |
| Respiratory Toxicity: | 0.251 |
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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 | ||
| ENC000675 |  |
0.431 | D0H6TP |  |
0.393 | ||
| ENC000209 |  |
0.429 | D05OIS |  |
0.391 | ||
| ENC001458 |  |
0.415 | D0G1VX |  |
0.375 | ||
| ENC000908 |  |
0.400 | D03RZV |  |
0.375 | ||
| ENC000053 |  |
0.396 | D02WCI |  |
0.373 | ||
| ENC005618 |  |
0.394 | D0KS6W |  |
0.371 | ||
| ENC000014 |  |
0.391 | D0I2VK |  |
0.364 | ||
| ENC000205 |  |
0.391 | D0Y7EM |  |
0.359 | ||
| ENC000203 |  |
0.391 | D0T3LF |  |
0.353 | ||
| ENC000219 |  |
0.380 | D05BMG |  |
0.353 | ||