NPs Basic Information
|
Name |
Dihydronaphthalene-2,6-dione
|
| Molecular Formula | C10H10O2 | |
| IUPAC Name* |
1,3,4,7-tetrahydronaphthalene-2,6-dione
|
|
| SMILES |
C1CC2=CC(=O)CC=C2CC1=O
|
|
| InChI |
InChI=1S/C10H10O2/c11-9-3-1-7-5-10(12)4-2-8(7)6-9/h1,6H,2-5H2
|
|
| InChIKey |
QMUXYYPUYJTUCT-UHFFFAOYSA-N
|
|
| Synonyms |
dihydronaphthalene-2,6-dione
|
|
| CAS | NA | |
| PubChem CID | 134163485 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 162.18 | ALogp: | -0.2 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 34.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 12 | QED Weighted: | 0.546 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.669 | MDCK Permeability: | 0.00002350 |
| Pgp-inhibitor: | 0.033 | Pgp-substrate: | 0.639 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.091 |
| 30% Bioavailability (F30%): | 0.007 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.234 | Plasma Protein Binding (PPB): | 43.77% |
| Volume Distribution (VD): | 1.21 | Fu: | 54.66% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.498 | CYP1A2-substrate: | 0.689 |
| CYP2C19-inhibitor: | 0.434 | CYP2C19-substrate: | 0.114 |
| CYP2C9-inhibitor: | 0.128 | CYP2C9-substrate: | 0.932 |
| CYP2D6-inhibitor: | 0.234 | CYP2D6-substrate: | 0.885 |
| CYP3A4-inhibitor: | 0.043 | CYP3A4-substrate: | 0.256 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 15.351 | Half-life (T1/2): | 0.923 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.036 | Human Hepatotoxicity (H-HT): | 0.249 |
| Drug-inuced Liver Injury (DILI): | 0.462 | AMES Toxicity: | 0.362 |
| Rat Oral Acute Toxicity: | 0.137 | Maximum Recommended Daily Dose: | 0.432 |
| Skin Sensitization: | 0.643 | Carcinogencity: | 0.124 |
| Eye Corrosion: | 0.037 | Eye Irritation: | 0.846 |
| Respiratory Toxicity: | 0.23 |
——————————————————————————————————————————
*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 | ||
| ENC005034 |  |
0.254 | D00ETS |  |
0.231 | ||
| ENC001380 |  |
0.250 | D0M5RF |  |
0.222 | ||
| ENC000393 |  |
0.233 | D03WAJ |  |
0.217 | ||
| ENC006064 |  |
0.231 | D0F2AK |  |
0.217 | ||
| ENC000121 |  |
0.227 | D04ATM |  |
0.212 | ||
| ENC005002 |  |
0.227 | D0G8BV |  |
0.210 | ||
| ENC005031 |  |
0.227 | D04CBI |  |
0.207 | ||
| ENC005789 |  |
0.227 | D0D2VS |  |
0.203 | ||
| ENC003872 |  |
0.227 | D0C7JF |  |
0.200 | ||
| ENC003871 |  |
0.227 | D0Q5NX |  |
0.192 | ||