NPs Basic Information
|
Name |
1,8-Dimethoxynaphthalene
|
| Molecular Formula | C12H12O2 | |
| IUPAC Name* |
1,8-dimethoxynaphthalene
|
|
| SMILES |
COC1=CC=CC2=C1C(=CC=C2)OC
|
|
| InChI |
InChI=1S/C12H12O2/c1-13-10-7-3-5-9-6-4-8-11(14-2)12(9)10/h3-8H,1-2H3
|
|
| InChIKey |
QRPDMEIIZPOYED-UHFFFAOYSA-N
|
|
| Synonyms |
1,8-dimethoxynaphthalene; 10075-66-8; Naphthalene, 1,8-dimethoxy-; MFCD00226962; 1,8-Dimethoxy-Naphthalene; Naphthalene,1,8-dimethoxy-; SCHEMBL443530; DTXSID00398459; ZINC392751; AKOS006271912; DS-4463; SY270809; DB-058485; CS-0439695; FT-0704563; F15627
|
|
| CAS | 10075-66-8 | |
| PubChem CID | 3998082 | |
| 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: | 188.22 | ALogp: | 3.1 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 18.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.716 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.536 | MDCK Permeability: | 0.00002570 |
| Pgp-inhibitor: | 0.026 | Pgp-substrate: | 0.083 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.018 |
| 30% Bioavailability (F30%): | 0.076 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.627 | Plasma Protein Binding (PPB): | 92.89% |
| Volume Distribution (VD): | 1.099 | Fu: | 4.15% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.99 | CYP1A2-substrate: | 0.961 |
| CYP2C19-inhibitor: | 0.944 | CYP2C19-substrate: | 0.804 |
| CYP2C9-inhibitor: | 0.572 | CYP2C9-substrate: | 0.906 |
| CYP2D6-inhibitor: | 0.601 | CYP2D6-substrate: | 0.931 |
| CYP3A4-inhibitor: | 0.691 | CYP3A4-substrate: | 0.498 |
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ADMET: Excretion
| Clearance (CL): | 10.29 | Half-life (T1/2): | 0.701 |
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ADMET: Toxicity
| hERG Blockers: | 0.171 | Human Hepatotoxicity (H-HT): | 0.054 |
| Drug-inuced Liver Injury (DILI): | 0.569 | AMES Toxicity: | 0.663 |
| Rat Oral Acute Toxicity: | 0.041 | Maximum Recommended Daily Dose: | 0.026 |
| Skin Sensitization: | 0.891 | Carcinogencity: | 0.876 |
| Eye Corrosion: | 0.453 | Eye Irritation: | 0.99 |
| Respiratory Toxicity: | 0.315 |
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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 | ||
| ENC002077 |  |
0.674 | D08CCE |  |
0.370 | ||
| ENC004820 |  |
0.552 | D0E6OC |  |
0.354 | ||
| ENC000168 |  |
0.522 | D04JEE |  |
0.343 | ||
| ENC002352 |  |
0.520 | D01SAT |  |
0.337 | ||
| ENC002351 |  |
0.500 | D0Q9ON |  |
0.329 | ||
| ENC004659 |  |
0.491 | D0D0YM |  |
0.318 | ||
| ENC000683 |  |
0.451 | D04DKH |  |
0.316 | ||
| ENC001962 |  |
0.443 | D01AXB |  |
0.308 | ||
| ENC002897 |  |
0.433 | D0NJ3V |  |
0.306 | ||
| ENC001367 |  |
0.426 | D0H5LK |  |
0.305 | ||