NPs Basic Information
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Name |
2,6-Dimethoxyterephthalic acid
|
| Molecular Formula | C10H10O6 | |
| IUPAC Name* |
2,6-dimethoxyterephthalic acid
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|
| SMILES |
COC1=CC(=CC(=C1C(=O)O)OC)C(=O)O
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|
| InChI |
InChI=1S/C10H10O6/c1-15-6-3-5(9(11)12)4-7(16-2)8(6)10(13)14/h3-4H,1-2H3,(H,11,12)(H,13,14)
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| InChIKey |
XZZNMOQLQQVIFN-UHFFFAOYSA-N
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|
| Synonyms |
2,6-Dimethoxyterephthalic acid; 16849-69-7; 2,6-dimethoxy terephthalic acid; EINECS 240-872-1; SCHEMBL9515990; DTXSID80168571; 2,6-Dimethoxy-1,4-benzenedicarboxylic acid
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| CAS | 16849-69-7 | |
| PubChem CID | 85613 | |
| 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: | 226.18 | ALogp: | 0.9 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 93.1 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.808 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.83 | MDCK Permeability: | 0.00001080 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.256 | 20% Bioavailability (F20%): | 0.564 |
| 30% Bioavailability (F30%): | 0.74 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.283 | Plasma Protein Binding (PPB): | 31.00% |
| Volume Distribution (VD): | 0.279 | Fu: | 58.25% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.022 | CYP1A2-substrate: | 0.734 |
| CYP2C19-inhibitor: | 0.03 | CYP2C19-substrate: | 0.042 |
| CYP2C9-inhibitor: | 0.053 | CYP2C9-substrate: | 0.06 |
| CYP2D6-inhibitor: | 0.02 | CYP2D6-substrate: | 0.071 |
| CYP3A4-inhibitor: | 0.028 | CYP3A4-substrate: | 0.025 |
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ADMET: Excretion
| Clearance (CL): | 3.318 | Half-life (T1/2): | 0.918 |
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ADMET: Toxicity
| hERG Blockers: | 0.047 | Human Hepatotoxicity (H-HT): | 0.234 |
| Drug-inuced Liver Injury (DILI): | 0.93 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.07 | Maximum Recommended Daily Dose: | 0.005 |
| Skin Sensitization: | 0.085 | Carcinogencity: | 0.01 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.945 |
| Respiratory Toxicity: | 0.058 |
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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 | ||
| ENC004830 |  |
0.681 | D0E6OC |  |
0.346 | ||
| ENC000367 |  |
0.681 | D06TQZ |  |
0.318 | ||
| ENC002683 |  |
0.452 | D0N1FS |  |
0.307 | ||
| ENC006012 |  |
0.452 | D02XJY |  |
0.282 | ||
| ENC000671 |  |
0.436 | D0A8FB |  |
0.277 | ||
| ENC006015 |  |
0.436 | D00WVW |  |
0.273 | ||
| ENC000712 |  |
0.426 | D02DKD |  |
0.271 | ||
| ENC000478 |  |
0.426 | D0L0ZF |  |
0.263 | ||
| ENC000296 |  |
0.423 | D0GY5Z |  |
0.262 | ||
| ENC005416 |  |
0.413 | D09GYT |  |
0.262 | ||