NPs Basic Information
|
Name |
2-Propyl-1-benzopyran-4-one
|
| Molecular Formula | C12H12O2 | |
| IUPAC Name* |
2-propylchromen-4-one
|
|
| SMILES |
CCCC1=CC(=O)C2=CC=CC=C2O1
|
|
| InChI |
InChI=1S/C12H12O2/c1-2-5-9-8-11(13)10-6-3-4-7-12(10)14-9/h3-4,6-8H,2,5H2,1H3
|
|
| InChIKey |
RLWICWUBNUTKAA-UHFFFAOYSA-N
|
|
| Synonyms |
2-propylchromone; 2-propyl-1-benzopyran-4-one; SCHEMBL3715533; 2-Propyl-4H-1-benzopyran-4-one
|
|
| CAS | NA | |
| PubChem CID | 54273626 | |
| 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: | 188.22 | ALogp: | 3.1 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.721 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.671 | MDCK Permeability: | 0.00001890 |
| Pgp-inhibitor: | 0.302 | Pgp-substrate: | 0.855 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.928 |
| 30% Bioavailability (F30%): | 0.995 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.17 | Plasma Protein Binding (PPB): | 93.34% |
| Volume Distribution (VD): | 0.939 | Fu: | 5.68% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.982 | CYP1A2-substrate: | 0.925 |
| CYP2C19-inhibitor: | 0.903 | CYP2C19-substrate: | 0.654 |
| CYP2C9-inhibitor: | 0.599 | CYP2C9-substrate: | 0.913 |
| CYP2D6-inhibitor: | 0.043 | CYP2D6-substrate: | 0.885 |
| CYP3A4-inhibitor: | 0.057 | CYP3A4-substrate: | 0.275 |
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ADMET: Excretion
| Clearance (CL): | 3.186 | Half-life (T1/2): | 0.408 |
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ADMET: Toxicity
| hERG Blockers: | 0.104 | Human Hepatotoxicity (H-HT): | 0.237 |
| Drug-inuced Liver Injury (DILI): | 0.764 | AMES Toxicity: | 0.521 |
| Rat Oral Acute Toxicity: | 0.301 | Maximum Recommended Daily Dose: | 0.06 |
| Skin Sensitization: | 0.509 | Carcinogencity: | 0.743 |
| Eye Corrosion: | 0.153 | Eye Irritation: | 0.982 |
| Respiratory Toxicity: | 0.226 |
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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 | ||
| ENC002179 |  |
0.525 | D0QV5T |  |
0.370 | ||
| ENC002806 |  |
0.510 | D0Z3DY |  |
0.365 | ||
| ENC001763 |  |
0.448 | D09ZIS |  |
0.339 | ||
| ENC002812 |  |
0.438 | D0E3OF |  |
0.329 | ||
| ENC000217 |  |
0.404 | D03GET |  |
0.310 | ||
| ENC000036 |  |
0.386 | D0L5WM |  |
0.309 | ||
| ENC000025 |  |
0.385 | D05HFY |  |
0.302 | ||
| ENC002809 |  |
0.382 | D05EPM |  |
0.302 | ||
| ENC000675 |  |
0.358 | D0Y7RW |  |
0.299 | ||
| ENC001447 |  |
0.357 | D07RGW |  |
0.292 | ||