NPs Basic Information
|
Name |
1-(4-hydroxy-2-methoxybenzofuran-5-yl) butan-1-one
|
| Molecular Formula | C13H14O4 | |
| IUPAC Name* |
1-(4-hydroxy-2-methoxy-1-benzofuran-5-yl)butan-1-one
|
|
| SMILES |
CCCC(=O)c1ccc2oc(OC)cc2c1O
|
|
| InChI |
InChI=1S/C13H14O4/c1-3-4-10(14)8-5-6-11-9(13(8)15)7-12(16-2)17-11/h5-7,15H,3-4H2,1-2H3
|
|
| InChIKey |
UKSYYBIRFIGHIN-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: |
|
|
|---|
——————————————————————————————————————————
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: | 234.25 | ALogp: | 3.1 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 59.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.814 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.692 | MDCK Permeability: | 0.00002280 |
| Pgp-inhibitor: | 0.013 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.474 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.165 | Plasma Protein Binding (PPB): | 95.65% |
| Volume Distribution (VD): | 0.62 | Fu: | 8.72% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.974 | CYP1A2-substrate: | 0.935 |
| CYP2C19-inhibitor: | 0.843 | CYP2C19-substrate: | 0.475 |
| CYP2C9-inhibitor: | 0.646 | CYP2C9-substrate: | 0.877 |
| CYP2D6-inhibitor: | 0.463 | CYP2D6-substrate: | 0.876 |
| CYP3A4-inhibitor: | 0.239 | CYP3A4-substrate: | 0.225 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 8.966 | Half-life (T1/2): | 0.456 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.209 |
| Drug-inuced Liver Injury (DILI): | 0.761 | AMES Toxicity: | 0.49 |
| Rat Oral Acute Toxicity: | 0.371 | Maximum Recommended Daily Dose: | 0.212 |
| Skin Sensitization: | 0.467 | Carcinogencity: | 0.787 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.648 |
| Respiratory Toxicity: | 0.445 |
——————————————————————————————————————————
*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 | ||
| ENC002881 |  |
0.433 | D0Z3DY |  |
0.301 | ||
| ENC002235 |  |
0.431 | D0G5UB |  |
0.289 | ||
| ENC004413 |  |
0.410 | D0AN7B |  |
0.284 | ||
| ENC002568 |  |
0.394 | D05CKR |  |
0.284 | ||
| ENC005954 |  |
0.381 | D0Y6KO |  |
0.274 | ||
| ENC000967 |  |
0.377 | D07JGT |  |
0.274 | ||
| ENC001513 |  |
0.367 | D00KVO |  |
0.273 | ||
| ENC001111 |  |
0.349 | D01WJL |  |
0.267 | ||
| ENC003785 |  |
0.325 | D02XJY |  |
0.263 | ||
| ENC001515 |  |
0.324 | D07NAJ |  |
0.263 | ||