NPs Basic Information
|
Name |
4',6'-Dihydroxy-2',3'-dimethylacetophenone
|
| Molecular Formula | C10H12O3 | |
| IUPAC Name* |
1-(4,6-dihydroxy-2,3-dimethylphenyl)ethanone
|
|
| SMILES |
CC1=C(C(=C(C=C1O)O)C(=O)C)C
|
|
| InChI |
InChI=1S/C10H12O3/c1-5-6(2)10(7(3)11)9(13)4-8(5)12/h4,12-13H,1-3H3
|
|
| InChIKey |
NIAHNSGOERWVCS-UHFFFAOYSA-N
|
|
| Synonyms |
4',6'-Dihydroxy-2',3'-dimethylacetophenone; 2',3'-Dimethyl-4',6'-dihydroxyacetophenone; 1-(4,6-Dihydroxy-2,3-dimethylphenyl)ethanone #
|
|
| CAS | NA | |
| PubChem CID | 596871 | |
| 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: | 180.2 | ALogp: | 2.2 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.653 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.67 | MDCK Permeability: | 0.00001250 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.019 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.776 |
| 30% Bioavailability (F30%): | 0.091 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.258 | Plasma Protein Binding (PPB): | 93.12% |
| Volume Distribution (VD): | 0.881 | Fu: | 6.23% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.958 | CYP1A2-substrate: | 0.933 |
| CYP2C19-inhibitor: | 0.196 | CYP2C19-substrate: | 0.117 |
| CYP2C9-inhibitor: | 0.306 | CYP2C9-substrate: | 0.776 |
| CYP2D6-inhibitor: | 0.57 | CYP2D6-substrate: | 0.42 |
| CYP3A4-inhibitor: | 0.406 | CYP3A4-substrate: | 0.242 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 13.553 | Half-life (T1/2): | 0.835 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.049 |
| Drug-inuced Liver Injury (DILI): | 0.619 | AMES Toxicity: | 0.445 |
| Rat Oral Acute Toxicity: | 0.108 | Maximum Recommended Daily Dose: | 0.872 |
| Skin Sensitization: | 0.728 | Carcinogencity: | 0.168 |
| Eye Corrosion: | 0.936 | Eye Irritation: | 0.987 |
| Respiratory Toxicity: | 0.73 |
——————————————————————————————————————————
*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 | ||
| ENC001498 |  |
0.500 | D0L5FY |  |
0.264 | ||
| ENC001445 |  |
0.500 | D0BA6T |  |
0.263 | ||
| ENC002336 |  |
0.488 | D0V9EN |  |
0.259 | ||
| ENC005230 |  |
0.488 | D0U0OT |  |
0.259 | ||
| ENC002391 |  |
0.447 | D0Y6KO |  |
0.254 | ||
| ENC001379 |  |
0.440 | D0P7JZ |  |
0.250 | ||
| ENC005101 |  |
0.426 | D08HVR |  |
0.250 | ||
| ENC005102 |  |
0.426 | D0JO3U |  |
0.250 | ||
| ENC001359 |  |
0.422 | D0O1UZ |  |
0.247 | ||
| ENC000690 |  |
0.409 | D05QDC |  |
0.244 | ||