NPs Basic Information
|
Name |
6,6′-dimethoxybiphenyl-2,2′-diol
|
| Molecular Formula | C14H14O4 | |
| IUPAC Name* |
2-(2,6-dimethoxyphenyl)benzene-1,3-diol
|
|
| SMILES |
COc1cccc(OC)c1-c1c(O)cccc1O
|
|
| InChI |
InChI=1S/C14H14O4/c1-17-11-7-4-8-12(18-2)14(11)13-9(15)5-3-6-10(13)16/h3-8,15-16H,1-2H3
|
|
| InChIKey |
UDEWXNDABQQQRA-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 246.26 | ALogp: | 2.8 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 58.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.869 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.717 | MDCK Permeability: | 0.00001910 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.009 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.016 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.151 | Plasma Protein Binding (PPB): | 95.73% |
| Volume Distribution (VD): | 0.61 | Fu: | 3.58% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.949 | CYP1A2-substrate: | 0.943 |
| CYP2C19-inhibitor: | 0.622 | CYP2C19-substrate: | 0.354 |
| CYP2C9-inhibitor: | 0.387 | CYP2C9-substrate: | 0.923 |
| CYP2D6-inhibitor: | 0.736 | CYP2D6-substrate: | 0.916 |
| CYP3A4-inhibitor: | 0.747 | CYP3A4-substrate: | 0.368 |
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ADMET: Excretion
| Clearance (CL): | 9.693 | Half-life (T1/2): | 0.389 |
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ADMET: Toxicity
| hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.029 |
| Drug-inuced Liver Injury (DILI): | 0.943 | AMES Toxicity: | 0.666 |
| Rat Oral Acute Toxicity: | 0.247 | Maximum Recommended Daily Dose: | 0.025 |
| Skin Sensitization: | 0.277 | Carcinogencity: | 0.331 |
| Eye Corrosion: | 0.012 | Eye Irritation: | 0.971 |
| Respiratory Toxicity: | 0.638 |
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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 | ||
| ENC001512 |  |
0.552 | D0Q9ON |  |
0.353 | ||
| ENC002077 |  |
0.500 | D0E6OC |  |
0.345 | ||
| ENC000168 |  |
0.481 | D08CCE |  |
0.341 | ||
| ENC001962 |  |
0.476 | D06GCK |  |
0.337 | ||
| ENC000087 |  |
0.471 | D01SAT |  |
0.330 | ||
| ENC004888 |  |
0.471 | D0D0YM |  |
0.312 | ||
| ENC002351 |  |
0.459 | D07MGA |  |
0.306 | ||
| ENC000683 |  |
0.448 | D0Y0JH |  |
0.304 | ||
| ENC002352 |  |
0.442 | D00CSQ |  |
0.293 | ||
| ENC003034 |  |
0.435 | D0H6QU |  |
0.289 | ||