NPs Basic Information
|
Name |
1-(2,6-Dihydroxyphenyl)-1-pentanone
|
| Molecular Formula | C11H14O3 | |
| IUPAC Name* |
1-(2,6-dihydroxyphenyl)pentan-1-one
|
|
| SMILES |
CCCCC(=O)C1=C(C=CC=C1O)O
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|
| InChI |
InChI=1S/C11H14O3/c1-2-3-5-8(12)11-9(13)6-4-7-10(11)14/h4,6-7,13-14H,2-3,5H2,1H3
|
|
| InChIKey |
QHIOHWHBWRAHKM-UHFFFAOYSA-N
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|
| Synonyms |
1-(2,6-Dihydroxyphenyl)-1-pentanone; 1-(2,6-dihydroxyphenyl)pentan-1-one; 63411-80-3; CHEMBL3274340; DTXSID501292831
|
|
| CAS | 63411-80-3 | |
| PubChem CID | 12364059 | |
| ChEMBL ID | CHEMBL3274340 |
*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: | 194.23 | ALogp: | 2.8 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.723 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.59 | MDCK Permeability: | 0.00002320 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.977 |
| 30% Bioavailability (F30%): | 0.973 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.568 | Plasma Protein Binding (PPB): | 92.29% |
| Volume Distribution (VD): | 0.758 | Fu: | 10.32% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.958 | CYP1A2-substrate: | 0.728 |
| CYP2C19-inhibitor: | 0.627 | CYP2C19-substrate: | 0.105 |
| CYP2C9-inhibitor: | 0.712 | CYP2C9-substrate: | 0.868 |
| CYP2D6-inhibitor: | 0.81 | CYP2D6-substrate: | 0.536 |
| CYP3A4-inhibitor: | 0.408 | CYP3A4-substrate: | 0.175 |
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ADMET: Excretion
| Clearance (CL): | 9.855 | Half-life (T1/2): | 0.77 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.041 |
| Drug-inuced Liver Injury (DILI): | 0.616 | AMES Toxicity: | 0.667 |
| Rat Oral Acute Toxicity: | 0.776 | Maximum Recommended Daily Dose: | 0.02 |
| Skin Sensitization: | 0.892 | Carcinogencity: | 0.596 |
| Eye Corrosion: | 0.369 | Eye Irritation: | 0.988 |
| Respiratory Toxicity: | 0.268 |
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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 | ||
| ENC001513 |  |
0.825 | D0Y6KO |  |
0.333 | ||
| ENC002350 |  |
0.596 | D0BA6T |  |
0.328 | ||
| ENC000690 |  |
0.595 | D07HBX |  |
0.327 | ||
| ENC004796 |  |
0.560 | D0U0OT |  |
0.322 | ||
| ENC002881 |  |
0.540 | D08HVR |  |
0.316 | ||
| ENC000390 |  |
0.457 | D0P7JZ |  |
0.311 | ||
| ENC000404 |  |
0.442 | D0T7OW |  |
0.308 | ||
| ENC003028 |  |
0.420 | D0V9EN |  |
0.304 | ||
| ENC002976 |  |
0.416 | D02HXS |  |
0.297 | ||
| ENC000060 |  |
0.409 | D01WJL |  |
0.288 | ||