NPs Basic Information
|
Name |
4',6'-Dimethoxy-2',3'-dimethylacetophenone
|
| Molecular Formula | C12H16O3 | |
| IUPAC Name* |
1-(4,6-dimethoxy-2,3-dimethylphenyl)ethanone
|
|
| SMILES |
CC1=C(C(=C(C=C1OC)OC)C(=O)C)C
|
|
| InChI |
InChI=1S/C12H16O3/c1-7-8(2)12(9(3)13)11(15-5)6-10(7)14-4/h6H,1-5H3
|
|
| InChIKey |
HCENSFZBGFKNQE-UHFFFAOYSA-N
|
|
| Synonyms |
4',6'-Dimethoxy-2',3'-dimethylacetophenone; 2',3'-Dimethyl-4',6'-dimethoxyacetophenone; 1-(4,6-Dimethoxy-2,3-dimethylphenyl)ethanone #
|
|
| CAS | NA | |
| PubChem CID | 606430 | |
| ChEMBL ID | NA |
*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: | 208.25 | ALogp: | 2.3 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 35.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.715 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.554 | MDCK Permeability: | 0.00002290 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.039 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.296 |
| 30% Bioavailability (F30%): | 0.084 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.929 | Plasma Protein Binding (PPB): | 90.27% |
| Volume Distribution (VD): | 1.167 | Fu: | 10.59% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.894 | CYP1A2-substrate: | 0.956 |
| CYP2C19-inhibitor: | 0.507 | CYP2C19-substrate: | 0.91 |
| CYP2C9-inhibitor: | 0.166 | CYP2C9-substrate: | 0.834 |
| CYP2D6-inhibitor: | 0.042 | CYP2D6-substrate: | 0.899 |
| CYP3A4-inhibitor: | 0.141 | CYP3A4-substrate: | 0.528 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 9.215 | Half-life (T1/2): | 0.476 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.13 |
| Drug-inuced Liver Injury (DILI): | 0.49 | AMES Toxicity: | 0.215 |
| Rat Oral Acute Toxicity: | 0.077 | Maximum Recommended Daily Dose: | 0.071 |
| Skin Sensitization: | 0.249 | Carcinogencity: | 0.091 |
| Eye Corrosion: | 0.842 | Eye Irritation: | 0.991 |
| Respiratory Toxicity: | 0.483 |
——————————————————————————————————————————
*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 | ||
| ENC000671 |  |
0.490 | D05QDC |  |
0.355 | ||
| ENC000478 |  |
0.451 | D0B1IP |  |
0.346 | ||
| ENC004499 |  |
0.450 | D0L5FY |  |
0.329 | ||
| ENC004498 |  |
0.448 | D0C1SF |  |
0.284 | ||
| ENC001360 |  |
0.440 | D09DHY |  |
0.280 | ||
| ENC002877 |  |
0.439 | D0A8FB |  |
0.272 | ||
| ENC004296 |  |
0.435 | D09PJX |  |
0.272 | ||
| ENC004500 |  |
0.403 | D06TQZ |  |
0.267 | ||
| ENC000764 |  |
0.397 | D02DKD |  |
0.266 | ||
| ENC004501 |  |
0.394 | D0E6OC |  |
0.262 | ||