NPs Basic Information
|
Name |
1-(2-Hydroxy-6-methoxyphenyl)butan-1-one;yttrium
|
| Molecular Formula | C11H14O3Y | |
| IUPAC Name* |
1-(2-hydroxy-6-methoxyphenyl)butan-1-one;yttrium
|
|
| SMILES |
CCCC(=O)C1=C(C=CC=C1OC)O.[Y]
|
|
| InChI |
InChI=1S/C11H14O3.Y/c1-3-5-8(12)11-9(13)6-4-7-10(11)14-2;/h4,6-7,13H,3,5H2,1-2H3;
|
|
| InChIKey |
KXEZOUTYXICDKX-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | 59978337 | |
| 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: | 283.13 | ALogp: | 2.4 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.863 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.499 | MDCK Permeability: | 0.00002300 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.01 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.009 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.975 | Plasma Protein Binding (PPB): | 80.82% |
| Volume Distribution (VD): | 0.749 | Fu: | 18.86% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.96 | CYP1A2-substrate: | 0.935 |
| CYP2C19-inhibitor: | 0.747 | CYP2C19-substrate: | 0.685 |
| CYP2C9-inhibitor: | 0.512 | CYP2C9-substrate: | 0.902 |
| CYP2D6-inhibitor: | 0.645 | CYP2D6-substrate: | 0.858 |
| CYP3A4-inhibitor: | 0.292 | CYP3A4-substrate: | 0.262 |
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ADMET: Excretion
| Clearance (CL): | 10.011 | Half-life (T1/2): | 0.685 |
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ADMET: Toxicity
| hERG Blockers: | 0.024 | Human Hepatotoxicity (H-HT): | 0.035 |
| Drug-inuced Liver Injury (DILI): | 0.548 | AMES Toxicity: | 0.348 |
| Rat Oral Acute Toxicity: | 0.688 | Maximum Recommended Daily Dose: | 0.022 |
| Skin Sensitization: | 0.42 | Carcinogencity: | 0.65 |
| Eye Corrosion: | 0.121 | Eye Irritation: | 0.985 |
| Respiratory Toxicity: | 0.446 |
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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 |  |
0.644 | D0E9CD |  |
0.353 | ||
| ENC002235 |  |
0.563 | D0FN7J |  |
0.323 | ||
| ENC002237 |  |
0.540 | D03LGG |  |
0.316 | ||
| ENC002213 |  |
0.510 | D0U5CE |  |
0.316 | ||
| ENC002568 |  |
0.474 | D02XJY |  |
0.313 | ||
| ENC004796 |  |
0.463 | D0Y6KO |  |
0.308 | ||
| ENC004096 |  |
0.461 | D0U0OT |  |
0.295 | ||
| ENC000967 |  |
0.450 | D07HBX |  |
0.294 | ||
| ENC002976 |  |
0.447 | D06TQZ |  |
0.282 | ||
| ENC005954 |  |
0.436 | D05CKR |  |
0.279 | ||