NPs Basic Information
|
Name |
1-(2,6-Dihydroxyphenyl)butan-1-one
|
| Molecular Formula | C10H12O3 | |
| IUPAC Name* |
1-(2,6-dihydroxyphenyl)butan-1-one
|
|
| SMILES |
CCCC(=O)C1=C(C=CC=C1O)O
|
|
| InChI |
InChI=1S/C10H12O3/c1-2-4-7(11)10-8(12)5-3-6-9(10)13/h3,5-6,12-13H,2,4H2,1H3
|
|
| InChIKey |
GMFURTWBEPILKH-UHFFFAOYSA-N
|
|
| Synonyms |
1-(2,6-dihydroxyphenyl)butan-1-one; 10121-26-3; Butyrylresorcin; 2',6'-Dihydroxybutyrophenone; SCHEMBL4181492; CHEMBL3274339; GMFURTWBEPILKH-UHFFFAOYSA-; DTXSID50399198; ZINC390715; AKOS024327776
|
|
| CAS | 10121-26-3 | |
| PubChem CID | 4090226 | |
| ChEMBL ID | CHEMBL3274339 |
*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: | 2.3 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.703 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.568 | MDCK Permeability: | 0.00002050 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.923 |
| 30% Bioavailability (F30%): | 0.89 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.511 | Plasma Protein Binding (PPB): | 89.40% |
| Volume Distribution (VD): | 0.801 | Fu: | 14.21% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.933 | CYP1A2-substrate: | 0.711 |
| CYP2C19-inhibitor: | 0.414 | CYP2C19-substrate: | 0.099 |
| CYP2C9-inhibitor: | 0.527 | CYP2C9-substrate: | 0.864 |
| CYP2D6-inhibitor: | 0.765 | CYP2D6-substrate: | 0.642 |
| CYP3A4-inhibitor: | 0.275 | CYP3A4-substrate: | 0.185 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 10.94 | Half-life (T1/2): | 0.788 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.045 |
| Drug-inuced Liver Injury (DILI): | 0.629 | AMES Toxicity: | 0.647 |
| Rat Oral Acute Toxicity: | 0.8 | Maximum Recommended Daily Dose: | 0.019 |
| Skin Sensitization: | 0.864 | Carcinogencity: | 0.673 |
| Eye Corrosion: | 0.371 | Eye Irritation: | 0.988 |
| Respiratory Toxicity: | 0.286 |
——————————————————————————————————————————
*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 | ||
| ENC002237 |  |
0.825 | D0Y6KO |  |
0.350 | ||
| ENC002881 |  |
0.644 | D07HBX |  |
0.348 | ||
| ENC000690 |  |
0.641 | D0BA6T |  |
0.345 | ||
| ENC002350 |  |
0.636 | D0U0OT |  |
0.339 | ||
| ENC004796 |  |
0.596 | D08HVR |  |
0.333 | ||
| ENC000390 |  |
0.488 | D0P7JZ |  |
0.328 | ||
| ENC000404 |  |
0.475 | D0T7OW |  |
0.327 | ||
| ENC002976 |  |
0.472 | D0V9EN |  |
0.321 | ||
| ENC004094 |  |
0.444 | D0C4YC |  |
0.306 | ||
| ENC004095 |  |
0.444 | D01WJL |  |
0.306 | ||