NPs Basic Information
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Name |
5-Hydroxy-2-(2-hydroxypropyl)naphthalene-1,4-dione
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| Molecular Formula | C13H12O4 | |
| IUPAC Name* |
5-hydroxy-2-[(2S)-2-hydroxypropyl]naphthalene-1,4-dione
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|
| SMILES |
C[C@@H](CC1=CC(=O)C2=C(C1=O)C=CC=C2O)O
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| InChI |
InChI=1S/C13H12O4/c1-7(14)5-8-6-11(16)12-9(13(8)17)3-2-4-10(12)15/h2-4,6-7,14-15H,5H2,1H3/t7-/m0/s1
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|
| InChIKey |
DCDLYEHUMFWYSD-ZETCQYMHSA-N
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|
| Synonyms |
5-hydroxy-2-(2-hydroxypropyl)naphthalene-1,4-dione
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|
| CAS | NA | |
| PubChem CID | 146682565 | |
| 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: | 232.23 | ALogp: | 1.9 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.817 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.865 | MDCK Permeability: | 0.00001220 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.837 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.857 |
| 30% Bioavailability (F30%): | 0.629 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.035 | Plasma Protein Binding (PPB): | 94.56% |
| Volume Distribution (VD): | 0.417 | Fu: | 4.18% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.942 | CYP1A2-substrate: | 0.841 |
| CYP2C19-inhibitor: | 0.127 | CYP2C19-substrate: | 0.068 |
| CYP2C9-inhibitor: | 0.454 | CYP2C9-substrate: | 0.759 |
| CYP2D6-inhibitor: | 0.549 | CYP2D6-substrate: | 0.459 |
| CYP3A4-inhibitor: | 0.161 | CYP3A4-substrate: | 0.197 |
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ADMET: Excretion
| Clearance (CL): | 15.341 | Half-life (T1/2): | 0.931 |
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ADMET: Toxicity
| hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.135 |
| Drug-inuced Liver Injury (DILI): | 0.83 | AMES Toxicity: | 0.736 |
| Rat Oral Acute Toxicity: | 0.226 | Maximum Recommended Daily Dose: | 0.082 |
| Skin Sensitization: | 0.937 | Carcinogencity: | 0.127 |
| Eye Corrosion: | 0.08 | Eye Irritation: | 0.943 |
| Respiratory Toxicity: | 0.158 |
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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 | ||
| ENC000337 |  |
0.441 | D03GET |  |
0.367 | ||
| ENC000087 |  |
0.433 | D04EYC |  |
0.279 | ||
| ENC004888 |  |
0.433 | D0O6IU |  |
0.274 | ||
| ENC006124 |  |
0.422 | D0EL2O |  |
0.273 | ||
| ENC004045 |  |
0.420 | D0Z1WA |  |
0.272 | ||
| ENC005091 |  |
0.406 | D0H6QU |  |
0.272 | ||
| ENC005533 |  |
0.400 | D0N1FS |  |
0.266 | ||
| ENC001110 |  |
0.397 | D0H1AR |  |
0.262 | ||
| ENC005573 |  |
0.384 | D07HBX |  |
0.259 | ||
| ENC005572 |  |
0.384 | D09WKB |  |
0.250 | ||