NPs Basic Information
|
Name |
1-(2,5-Dihydroxyphenyl)but-2-en-1-one
|
| Molecular Formula | C10H10O3 | |
| IUPAC Name* |
1-(2,5-dihydroxyphenyl)but-2-en-1-one
|
|
| SMILES |
CC=CC(=O)C1=C(C=CC(=C1)O)O
|
|
| InChI |
InChI=1S/C10H10O3/c1-2-3-9(12)8-6-7(11)4-5-10(8)13/h2-6,11,13H,1H3
|
|
| InChIKey |
TVMDIMUXIMGXSL-UHFFFAOYSA-N
|
|
| Synonyms |
140660-42-0; 1-(2,5-Dihydroxyphenyl)but-2-en-1-one; DTXSID40769947; 1-(2,5-dihydroxyphenyl)-2-buten-1-one
|
|
| CAS | 140660-42-0 | |
| PubChem CID | 71343334 | |
| ChEMBL ID | NA |
*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: | 178.18 | ALogp: | 2.3 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.415 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.599 | MDCK Permeability: | 0.00001720 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.01 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.033 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.141 | Plasma Protein Binding (PPB): | 93.57% |
| Volume Distribution (VD): | 0.529 | Fu: | 5.36% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.915 | CYP1A2-substrate: | 0.565 |
| CYP2C19-inhibitor: | 0.242 | CYP2C19-substrate: | 0.066 |
| CYP2C9-inhibitor: | 0.223 | CYP2C9-substrate: | 0.919 |
| CYP2D6-inhibitor: | 0.524 | CYP2D6-substrate: | 0.841 |
| CYP3A4-inhibitor: | 0.421 | CYP3A4-substrate: | 0.188 |
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ADMET: Excretion
| Clearance (CL): | 13.914 | Half-life (T1/2): | 0.885 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.202 |
| Drug-inuced Liver Injury (DILI): | 0.265 | AMES Toxicity: | 0.568 |
| Rat Oral Acute Toxicity: | 0.896 | Maximum Recommended Daily Dose: | 0.891 |
| Skin Sensitization: | 0.925 | Carcinogencity: | 0.734 |
| Eye Corrosion: | 0.904 | Eye Irritation: | 0.985 |
| Respiratory Toxicity: | 0.928 |
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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 | ||
| ENC000344 |  |
0.641 | D0V9EN |  |
0.429 | ||
| ENC004624 |  |
0.617 | D0C4YC |  |
0.422 | ||
| ENC000097 |  |
0.600 | D01WJL |  |
0.362 | ||
| ENC002464 |  |
0.532 | D07HBX |  |
0.348 | ||
| ENC003828 |  |
0.500 | D0BA6T |  |
0.345 | ||
| ENC001744 |  |
0.489 | D0U0OT |  |
0.339 | ||
| ENC000069 |  |
0.488 | D0YF3X |  |
0.339 | ||
| ENC000696 |  |
0.476 | D08HVR |  |
0.333 | ||
| ENC004879 |  |
0.451 | D0P7JZ |  |
0.328 | ||
| ENC001848 |  |
0.431 | D0S2BT |  |
0.327 | ||