NPs Basic Information
|
Name |
8-Methoxynaphthalene-1,7-diol
|
| Molecular Formula | C11H10O3 | |
| IUPAC Name* |
8-methoxynaphthalene-1,7-diol
|
|
| SMILES |
COC1=C(C=CC2=C1C(=CC=C2)O)O
|
|
| InChI |
InChI=1S/C11H10O3/c1-14-11-9(13)6-5-7-3-2-4-8(12)10(7)11/h2-6,12-13H,1H3
|
|
| InChIKey |
MXKCIJHLIAYIAO-UHFFFAOYSA-N
|
|
| Synonyms |
8-methoxynaphthalene-1,7-diol
|
|
| CAS | NA | |
| PubChem CID | 86279732 | |
| 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: | 190.19 | ALogp: | 2.4 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.726 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.77 | MDCK Permeability: | 0.00001670 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.015 |
| 30% Bioavailability (F30%): | 0.023 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.227 | Plasma Protein Binding (PPB): | 95.30% |
| Volume Distribution (VD): | 0.509 | Fu: | 5.05% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.986 | CYP1A2-substrate: | 0.889 |
| CYP2C19-inhibitor: | 0.413 | CYP2C19-substrate: | 0.174 |
| CYP2C9-inhibitor: | 0.492 | CYP2C9-substrate: | 0.914 |
| CYP2D6-inhibitor: | 0.756 | CYP2D6-substrate: | 0.865 |
| CYP3A4-inhibitor: | 0.442 | CYP3A4-substrate: | 0.243 |
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ADMET: Excretion
| Clearance (CL): | 13.855 | Half-life (T1/2): | 0.81 |
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ADMET: Toxicity
| hERG Blockers: | 0.031 | Human Hepatotoxicity (H-HT): | 0.017 |
| Drug-inuced Liver Injury (DILI): | 0.374 | AMES Toxicity: | 0.697 |
| Rat Oral Acute Toxicity: | 0.457 | Maximum Recommended Daily Dose: | 0.039 |
| Skin Sensitization: | 0.938 | Carcinogencity: | 0.84 |
| Eye Corrosion: | 0.317 | Eye Irritation: | 0.985 |
| Respiratory Toxicity: | 0.438 |
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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 | ||
| ENC000683 |  |
0.587 | D08SKH |  |
0.328 | ||
| ENC002077 |  |
0.583 | D0H6QU |  |
0.315 | ||
| ENC004659 |  |
0.528 | D0DJ1B |  |
0.303 | ||
| ENC004820 |  |
0.435 | D03UOT |  |
0.298 | ||
| ENC002284 |  |
0.426 | D0U0OT |  |
0.295 | ||
| ENC004886 |  |
0.426 | D0U3YB |  |
0.286 | ||
| ENC001512 |  |
0.411 | D06GCK |  |
0.286 | ||
| ENC000404 |  |
0.400 | D07MGA |  |
0.282 | ||
| ENC002351 |  |
0.395 | D05CKR |  |
0.279 | ||
| ENC001961 |  |
0.391 | D0J7RK |  |
0.278 | ||