NPs Basic Information
|
Name |
6-hydroxy-2,3-dimethyl-1,4-naphthalenedione
|
| Molecular Formula | C12H10O3 | |
| IUPAC Name* |
6-hydroxy-2,3-dimethylnaphthalene-1,4-dione
|
|
| SMILES |
CC1=C(C)C(=O)c2cc(O)ccc2C1=O
|
|
| InChI |
InChI=1S/C12H10O3/c1-6-7(2)12(15)10-5-8(13)3-4-9(10)11(6)14/h3-5,13H,1-2H3
|
|
| InChIKey |
QODFUARACZBZNR-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: | 202.21 | ALogp: | 2.1 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 54.4 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.703 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.108 | MDCK Permeability: | 0.00000586 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.994 |
| 30% Bioavailability (F30%): | 0.999 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.022 | Plasma Protein Binding (PPB): | 91.86% |
| Volume Distribution (VD): | 0.848 | Fu: | 10.07% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.976 | CYP1A2-substrate: | 0.153 |
| CYP2C19-inhibitor: | 0.063 | CYP2C19-substrate: | 0.067 |
| CYP2C9-inhibitor: | 0.291 | CYP2C9-substrate: | 0.721 |
| CYP2D6-inhibitor: | 0.732 | CYP2D6-substrate: | 0.38 |
| CYP3A4-inhibitor: | 0.063 | CYP3A4-substrate: | 0.08 |
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ADMET: Excretion
| Clearance (CL): | 14.398 | Half-life (T1/2): | 0.861 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.093 |
| Drug-inuced Liver Injury (DILI): | 0.927 | AMES Toxicity: | 0.775 |
| Rat Oral Acute Toxicity: | 0.519 | Maximum Recommended Daily Dose: | 0.82 |
| Skin Sensitization: | 0.944 | Carcinogencity: | 0.58 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.913 |
| Respiratory Toxicity: | 0.846 |
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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 | ||
| ENC002125 |  |
0.438 | D03GET |  |
0.357 | ||
| ENC001362 |  |
0.429 | D01PZD |  |
0.282 | ||
| ENC002239 |  |
0.426 | D0JO3U |  |
0.274 | ||
| ENC003446 |  |
0.397 | D0YF3X |  |
0.273 | ||
| ENC002296 |  |
0.382 | D0N1FS |  |
0.270 | ||
| ENC000337 |  |
0.373 | D0Z5IU |  |
0.267 | ||
| ENC000939 |  |
0.366 | D0H2ZW |  |
0.263 | ||
| ENC002031 |  |
0.366 | D0S2BV |  |
0.262 | ||
| ENC000094 |  |
0.362 | D06GIP |  |
0.255 | ||
| ENC001539 |  |
0.357 | D06ZEE |  |
0.253 | ||