NPs Basic Information
|
Name |
3-Hydroxy-4-methoxybenzamide
|
| Molecular Formula | C8H9NO3 | |
| IUPAC Name* |
3-hydroxy-4-methoxybenzamide
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|
| SMILES |
COC1=C(C=C(C=C1)C(=O)N)O
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|
| InChI |
InChI=1S/C8H9NO3/c1-12-7-3-2-5(8(9)11)4-6(7)10/h2-4,10H,1H3,(H2,9,11)
|
|
| InChIKey |
DXKBWXYICSWPJQ-UHFFFAOYSA-N
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|
| Synonyms |
3-hydroxy-4-methoxybenzamide; 109737-15-7; NSC602739; SCHEMBL2905586; AKOS017518712; MB32793; NSC-602739
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|
| CAS | NA | |
| PubChem CID | 353713 | |
| 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: | 167.16 | ALogp: | 0.8 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 12 | QED Weighted: | 0.687 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.677 | MDCK Permeability: | 0.00000971 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.98 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.845 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.949 | Plasma Protein Binding (PPB): | 66.46% |
| Volume Distribution (VD): | 1.091 | Fu: | 43.69% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.488 | CYP1A2-substrate: | 0.873 |
| CYP2C19-inhibitor: | 0.048 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.041 | CYP2C9-substrate: | 0.682 |
| CYP2D6-inhibitor: | 0.064 | CYP2D6-substrate: | 0.442 |
| CYP3A4-inhibitor: | 0.028 | CYP3A4-substrate: | 0.2 |
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ADMET: Excretion
| Clearance (CL): | 11.905 | Half-life (T1/2): | 0.68 |
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ADMET: Toxicity
| hERG Blockers: | 0.077 | Human Hepatotoxicity (H-HT): | 0.057 |
| Drug-inuced Liver Injury (DILI): | 0.539 | AMES Toxicity: | 0.026 |
| Rat Oral Acute Toxicity: | 0.028 | Maximum Recommended Daily Dose: | 0.014 |
| Skin Sensitization: | 0.088 | Carcinogencity: | 0.217 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.9 |
| Respiratory Toxicity: | 0.035 |
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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 | ||
| ENC001056 |  |
0.778 | D0E9CD |  |
0.550 | ||
| ENC000712 |  |
0.634 | D0U0OT |  |
0.358 | ||
| ENC000296 |  |
0.561 | D01WJL |  |
0.356 | ||
| ENC000777 |  |
0.523 | D0C4YC |  |
0.356 | ||
| ENC001049 |  |
0.475 | D02XJY |  |
0.350 | ||
| ENC000478 |  |
0.457 | D0S2BT |  |
0.348 | ||
| ENC000068 |  |
0.442 | D09GYT |  |
0.333 | ||
| ENC000325 |  |
0.440 | D06FPQ |  |
0.317 | ||
| ENC000665 |  |
0.439 | D0FN7J |  |
0.317 | ||
| ENC000172 |  |
0.439 | D0BA6T |  |
0.315 | ||