NPs Basic Information
|
Name |
1,4-Dimethoxy-2,3,5,6-tetramethylbenzene
|
| Molecular Formula | C12H18O2 | |
| IUPAC Name* |
1,4-dimethoxy-2,3,5,6-tetramethylbenzene
|
|
| SMILES |
CC1=C(C(=C(C(=C1OC)C)C)OC)C
|
|
| InChI |
InChI=1S/C12H18O2/c1-7-8(2)12(14-6)10(4)9(3)11(7)13-5/h1-6H3
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|
| InChIKey |
CPDNGRVWRPXTGS-UHFFFAOYSA-N
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|
| Synonyms |
1,4-Dimethoxy-2,3,5,6-tetramethylbenzene; Dimethoxydurene; 13199-54-7; Benzene, 1,4-dimethoxy-2,3,5,6-tetramethyl-; SCHEMBL2952712; DTXSID20345081; ZINC1504866; AKOS004903457; 2,5-dimethoxy-1,3,4,6-tetramethylbenzene
|
|
| CAS | 13199-54-7 | |
| PubChem CID | 601765 | |
| 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: | 194.27 | ALogp: | 3.3 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 18.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.714 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.498 | MDCK Permeability: | 0.00002180 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.018 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.887 |
| 30% Bioavailability (F30%): | 0.878 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.782 | Plasma Protein Binding (PPB): | 97.43% |
| Volume Distribution (VD): | 2.249 | Fu: | 3.55% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.483 | CYP1A2-substrate: | 0.954 |
| CYP2C19-inhibitor: | 0.244 | CYP2C19-substrate: | 0.939 |
| CYP2C9-inhibitor: | 0.038 | CYP2C9-substrate: | 0.794 |
| CYP2D6-inhibitor: | 0.023 | CYP2D6-substrate: | 0.916 |
| CYP3A4-inhibitor: | 0.096 | CYP3A4-substrate: | 0.632 |
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ADMET: Excretion
| Clearance (CL): | 11.557 | Half-life (T1/2): | 0.193 |
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ADMET: Toxicity
| hERG Blockers: | 0.038 | Human Hepatotoxicity (H-HT): | 0.07 |
| Drug-inuced Liver Injury (DILI): | 0.084 | AMES Toxicity: | 0.086 |
| Rat Oral Acute Toxicity: | 0.091 | Maximum Recommended Daily Dose: | 0.091 |
| Skin Sensitization: | 0.732 | Carcinogencity: | 0.147 |
| Eye Corrosion: | 0.903 | Eye Irritation: | 0.985 |
| Respiratory Toxicity: | 0.023 |
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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 | ||
| ENC005336 |  |
0.463 | D0G4KG |  |
0.290 | ||
| ENC003094 |  |
0.443 | D0L5FY |  |
0.270 | ||
| ENC004139 |  |
0.423 | D01XNB |  |
0.256 | ||
| ENC001379 |  |
0.364 | D0C6DT |  |
0.256 | ||
| ENC005914 |  |
0.362 | D05QDC |  |
0.235 | ||
| ENC004141 |  |
0.346 | D02LZB |  |
0.233 | ||
| ENC005163 |  |
0.339 | D0Q4YI |  |
0.233 | ||
| ENC001919 |  |
0.333 | D0B1IP |  |
0.233 | ||
| ENC005701 |  |
0.322 | D09DHY |  |
0.221 | ||
| ENC004992 |  |
0.313 | D0AO5H |  |
0.221 | ||