NPs Basic Information
|
Name |
2,5-Bis((3-morpholinopropyl)amino)-p-benzoquinone
|
| Molecular Formula | C20H32N4O4 | |
| IUPAC Name* |
2,5-bis(3-morpholin-4-ylpropylamino)cyclohexa-2,5-diene-1,4-dione
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|
| SMILES |
C1COCCN1CCCNC2=CC(=O)C(=CC2=O)NCCCN3CCOCC3
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|
| InChI |
InChI=1S/C20H32N4O4/c25-19-16-18(22-4-2-6-24-9-13-28-14-10-24)20(26)15-17(19)21-3-1-5-23-7-11-27-12-8-23/h15-16,21-22H,1-14H2
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|
| InChIKey |
JLWBELVGHBYDJT-UHFFFAOYSA-N
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|
| Synonyms |
2,5-Bis((3-morpholinopropyl)amino)-p-benzoquinone; 110052-34-1; p-Benzoquinone, 2,5-bis((3-morpholinopropyl)amino)-; 2,5-bis(3-morpholin-4-ylpropylamino)cyclohexa-2,5-diene-1,4-dione; BRN 0342334; 4-27-00-00425 (Beilstein Handbook Reference); DTXSID10149131
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|
| CAS | 110052-34-1 | |
| PubChem CID | 3066340 | |
| 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: | 392.5 | ALogp: | 0.5 |
| HBD: | 2 | HBA: | 8 |
| Rotatable Bonds: | 10 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 28 | QED Weighted: | 0.396 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.384 | MDCK Permeability: | 0.00001770 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.947 |
| Human Intestinal Absorption (HIA): | 0.468 | 20% Bioavailability (F20%): | 1 |
| 30% Bioavailability (F30%): | 0.999 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.927 | Plasma Protein Binding (PPB): | 73.03% |
| Volume Distribution (VD): | 1.745 | Fu: | 33.12% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.01 | CYP1A2-substrate: | 0.071 |
| CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.355 |
| CYP2C9-inhibitor: | 0.001 | CYP2C9-substrate: | 0.118 |
| CYP2D6-inhibitor: | 0.028 | CYP2D6-substrate: | 0.897 |
| CYP3A4-inhibitor: | 0.006 | CYP3A4-substrate: | 0.277 |
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ADMET: Excretion
| Clearance (CL): | 6.674 | Half-life (T1/2): | 0.349 |
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ADMET: Toxicity
| hERG Blockers: | 0.104 | Human Hepatotoxicity (H-HT): | 0.282 |
| Drug-inuced Liver Injury (DILI): | 0.043 | AMES Toxicity: | 0.666 |
| Rat Oral Acute Toxicity: | 0.033 | Maximum Recommended Daily Dose: | 0.01 |
| Skin Sensitization: | 0.967 | Carcinogencity: | 0.898 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.635 |
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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 | ||
| ENC004066 |  |
0.236 | D0V4UF |  |
0.286 | ||
| ENC001185 |  |
0.214 | D01ZSO |  |
0.264 | ||
| ENC000752 |  |
0.211 | D0U2OO |  |
0.262 | ||
| ENC001289 |  |
0.175 | D0F6GV |  |
0.259 | ||
| ENC001114 |  |
0.174 | D0K0VO |  |
0.258 | ||
| ENC001453 |  |
0.173 | D0W8SJ |  |
0.256 | ||
| ENC005268 |  |
0.163 | D06OSM |  |
0.252 | ||
| ENC001201 |  |
0.160 | D04FBR |  |
0.243 | ||
| ENC002209 |  |
0.159 | D09TPF |  |
0.241 | ||
| ENC002331 |  |
0.159 | D00EQL |  |
0.239 | ||