NPs Basic Information
|
Name |
2-Amino-3,4-dihydroxy-5-methoxybenzamide
|
| Molecular Formula | C8H10N2O4 | |
| IUPAC Name* |
2-amino-3,4-dihydroxy-5-methoxybenzamide
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|
| SMILES |
COC1=C(C(=C(C(=C1)C(=O)N)N)O)O
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|
| InChI |
InChI=1S/C8H10N2O4/c1-14-4-2-3(8(10)13)5(9)7(12)6(4)11/h2,11-12H,9H2,1H3,(H2,10,13)
|
|
| InChIKey |
RFOZJQFBSZRMKZ-UHFFFAOYSA-N
|
|
| Synonyms |
2-amino-3,4-dihydroxy-5-methoxybenzamide
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|
| CAS | NA | |
| PubChem CID | 139586847 | |
| 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: | 198.18 | ALogp: | -0.1 |
| HBD: | 4 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 119.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.4 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.096 | MDCK Permeability: | 0.00007470 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.996 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.024 |
| 30% Bioavailability (F30%): | 0.492 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.328 | Plasma Protein Binding (PPB): | 67.60% |
| Volume Distribution (VD): | 1.094 | Fu: | 48.23% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.031 | CYP1A2-substrate: | 0.355 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.064 |
| CYP2C9-inhibitor: | 0.043 | CYP2C9-substrate: | 0.252 |
| CYP2D6-inhibitor: | 0.023 | CYP2D6-substrate: | 0.21 |
| CYP3A4-inhibitor: | 0.007 | CYP3A4-substrate: | 0.095 |
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ADMET: Excretion
| Clearance (CL): | 10.112 | Half-life (T1/2): | 0.599 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.114 |
| Drug-inuced Liver Injury (DILI): | 0.352 | AMES Toxicity: | 0.039 |
| Rat Oral Acute Toxicity: | 0.01 | Maximum Recommended Daily Dose: | 0.033 |
| Skin Sensitization: | 0.357 | Carcinogencity: | 0.056 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.299 |
| Respiratory Toxicity: | 0.209 |
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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 | ||
| ENC001524 |  |
0.400 | D01WJL |  |
0.275 | ||
| ENC001055 |  |
0.388 | D0C4YC |  |
0.275 | ||
| ENC001056 |  |
0.388 | D0E9CD |  |
0.269 | ||
| ENC004830 |  |
0.377 | D0U0OT |  |
0.267 | ||
| ENC000367 |  |
0.377 | D08VYV |  |
0.250 | ||
| ENC001030 |  |
0.360 | D0S2BT |  |
0.245 | ||
| ENC001498 |  |
0.353 | D02XJY |  |
0.232 | ||
| ENC002568 |  |
0.350 | D0A5JP |  |
0.231 | ||
| ENC003863 |  |
0.343 | D0BA6T |  |
0.230 | ||
| ENC005232 |  |
0.338 | D07MGA |  |
0.228 | ||