NPs Basic Information
|
Name |
2-chlor-6-methoxycarbonyl-2′-methyl-3,5,4′,6′-tetramethoxy-diphenyl ether
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| Molecular Formula | C19H21ClO7 | |
| IUPAC Name* |
methyl3-chloro-2-(2,4-dimethoxy-6-methylphenoxy)-4,6-dimethoxybenzoate
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|
| SMILES |
COC(=O)c1c(OC)cc(OC)c(Cl)c1Oc1c(C)cc(OC)cc1OC
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|
| InChI |
InChI=1S/C19H21ClO7/c1-10-7-11(22-2)8-14(25-5)17(10)27-18-15(19(21)26-6)12(23-3)9-13(24-4)16(18)20/h7-9H,1-6H3
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|
| InChIKey |
FCVRRFMIQDVSQO-UHFFFAOYSA-N
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|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 396.82 | ALogp: | 4.3 |
| HBD: | 0 | HBA: | 7 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 27 | QED Weighted: | 0.621 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.815 | MDCK Permeability: | 0.00002780 |
| Pgp-inhibitor: | 0.913 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.192 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.047 | Plasma Protein Binding (PPB): | 89.94% |
| Volume Distribution (VD): | 0.65 | Fu: | 13.19% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.533 | CYP1A2-substrate: | 0.976 |
| CYP2C19-inhibitor: | 0.91 | CYP2C19-substrate: | 0.917 |
| CYP2C9-inhibitor: | 0.794 | CYP2C9-substrate: | 0.925 |
| CYP2D6-inhibitor: | 0.042 | CYP2D6-substrate: | 0.931 |
| CYP3A4-inhibitor: | 0.795 | CYP3A4-substrate: | 0.793 |
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ADMET: Excretion
| Clearance (CL): | 8.955 | Half-life (T1/2): | 0.421 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.058 |
| Drug-inuced Liver Injury (DILI): | 0.405 | AMES Toxicity: | 0.069 |
| Rat Oral Acute Toxicity: | 0.846 | Maximum Recommended Daily Dose: | 0.399 |
| Skin Sensitization: | 0.737 | Carcinogencity: | 0.029 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.3 |
| Respiratory Toxicity: | 0.601 |
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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 | ||
| ENC005937 |  |
0.810 | D09DHY |  |
0.366 | ||
| ENC005935 |  |
0.735 | D02LZB |  |
0.358 | ||
| ENC005931 |  |
0.659 | D0NJ3V |  |
0.333 | ||
| ENC005938 |  |
0.505 | D0J4JM |  |
0.331 | ||
| ENC004639 |  |
0.481 | D0C1SF |  |
0.327 | ||
| ENC004638 |  |
0.476 | D01FFA |  |
0.324 | ||
| ENC004340 |  |
0.457 | D0A8FB |  |
0.313 | ||
| ENC005977 |  |
0.450 | D0G8NJ |  |
0.310 | ||
| ENC002381 |  |
0.444 | D06GCK |  |
0.303 | ||
| ENC006015 |  |
0.444 | D0W7JZ |  |
0.302 | ||