NPs Basic Information
|
Name |
N-(2-hydroxy-6-methoxyphenyl)acetamide
|
| Molecular Formula | C9H11NO3 | |
| IUPAC Name* |
N-(2-hydroxy-6-methoxyphenyl)acetamide
|
|
| SMILES |
CC(=O)NC1=C(C=CC=C1OC)O
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|
| InChI |
InChI=1S/C9H11NO3/c1-6(11)10-9-7(12)4-3-5-8(9)13-2/h3-5,12H,1-2H3,(H,10,11)
|
|
| InChIKey |
TYPKOZGUGCPSGX-UHFFFAOYSA-N
|
|
| Synonyms |
N-(2-hydroxy-6-methoxyphenyl)acetamide; SCHEMBL3208371; J3.632.320E
|
|
| CAS | NA | |
| PubChem CID | 12246419 | |
| 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: | 181.19 | ALogp: | 0.7 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 58.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.684 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.467 | MDCK Permeability: | 0.00001520 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.312 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.618 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.977 | Plasma Protein Binding (PPB): | 19.14% |
| Volume Distribution (VD): | 0.71 | Fu: | 71.94% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.186 | CYP1A2-substrate: | 0.735 |
| CYP2C19-inhibitor: | 0.036 | CYP2C19-substrate: | 0.711 |
| CYP2C9-inhibitor: | 0.029 | CYP2C9-substrate: | 0.789 |
| CYP2D6-inhibitor: | 0.021 | CYP2D6-substrate: | 0.578 |
| CYP3A4-inhibitor: | 0.031 | CYP3A4-substrate: | 0.377 |
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ADMET: Excretion
| Clearance (CL): | 8.318 | Half-life (T1/2): | 0.907 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.363 |
| Drug-inuced Liver Injury (DILI): | 0.464 | AMES Toxicity: | 0.313 |
| Rat Oral Acute Toxicity: | 0.173 | Maximum Recommended Daily Dose: | 0.03 |
| Skin Sensitization: | 0.366 | Carcinogencity: | 0.41 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.198 |
| Respiratory Toxicity: | 0.082 |
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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 | ||
| ENC002891 |  |
0.556 | D0E9CD |  |
0.383 | ||
| ENC002881 |  |
0.510 | D0U5QK |  |
0.383 | ||
| ENC000033 |  |
0.463 | D01PJR |  |
0.333 | ||
| ENC001030 |  |
0.457 | D0GY5Z |  |
0.321 | ||
| ENC000168 |  |
0.444 | D07HBX |  |
0.319 | ||
| ENC001055 |  |
0.426 | D02XJY |  |
0.313 | ||
| ENC000296 |  |
0.426 | D02AQY |  |
0.304 | ||
| ENC001056 |  |
0.426 | D0FN7J |  |
0.302 | ||
| ENC000690 |  |
0.422 | D0U5CE |  |
0.297 | ||
| ENC000391 |  |
0.420 | D03LGG |  |
0.297 | ||