NPs Basic Information
|
Name |
(1R,4S)-4-benzyl-1-isopropyl-2,4-dihydro-1H-pyrazino-[2,1-b]quinazoline-3,6-dione
|
| Molecular Formula | C21H21N3O3 | |
| IUPAC Name* |
4-benzyl-10-hydroxy-1-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione
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| SMILES |
CC(C)C1NC(=O)C(Cc2ccccc2)n2c1nc1c(O)cccc1c2=O
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|
| InChI |
InChI=1S/C21H21N3O3/c1-12(2)17-19-22-18-14(9-6-10-16(18)25)21(27)24(19)15(20(26)23-17)11-13-7-4-3-5-8-13/h3-10,12,15,17,25H,11H2,1-2H3,(H,23,26)/t15-,17+/m0/s1
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|
| InChIKey |
NSFSTAPTJGUDSO-DOTOQJQBSA-N
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|
| Synonyms |
NA
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|
| 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: | 363.42 | ALogp: | 2.7 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 84.2 | Aromatic Rings: | 4 |
| Heavy Atoms: | 27 | QED Weighted: | 0.746 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.845 | MDCK Permeability: | 0.00001970 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.607 |
| 30% Bioavailability (F30%): | 0.109 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.141 | Plasma Protein Binding (PPB): | 95.66% |
| Volume Distribution (VD): | 0.858 | Fu: | 2.47% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.115 | CYP1A2-substrate: | 0.126 |
| CYP2C19-inhibitor: | 0.89 | CYP2C19-substrate: | 0.613 |
| CYP2C9-inhibitor: | 0.909 | CYP2C9-substrate: | 0.924 |
| CYP2D6-inhibitor: | 0.4 | CYP2D6-substrate: | 0.254 |
| CYP3A4-inhibitor: | 0.904 | CYP3A4-substrate: | 0.819 |
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ADMET: Excretion
| Clearance (CL): | 7.061 | Half-life (T1/2): | 0.225 |
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ADMET: Toxicity
| hERG Blockers: | 0.046 | Human Hepatotoxicity (H-HT): | 0.723 |
| Drug-inuced Liver Injury (DILI): | 0.954 | AMES Toxicity: | 0.086 |
| Rat Oral Acute Toxicity: | 0.32 | Maximum Recommended Daily Dose: | 0.401 |
| Skin Sensitization: | 0.037 | Carcinogencity: | 0.561 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.015 |
| Respiratory Toxicity: | 0.599 |
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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 | ||
| ENC004267 |  |
0.663 | D0J6WW |  |
0.350 | ||
| ENC004608 |  |
0.649 | D0QV5T |  |
0.333 | ||
| ENC004607 |  |
0.649 | D0E3OF |  |
0.330 | ||
| ENC003272 |  |
0.611 | D09NNH |  |
0.316 | ||
| ENC004647 |  |
0.561 | D0B1FE |  |
0.309 | ||
| ENC004931 |  |
0.547 | D0R2OA |  |
0.308 | ||
| ENC003223 |  |
0.545 | D0I0DL |  |
0.306 | ||
| ENC002940 |  |
0.526 | D09LDR |  |
0.304 | ||
| ENC004605 |  |
0.515 | D08FTG |  |
0.302 | ||
| ENC004606 |  |
0.515 | D0P3JU |  |
0.302 | ||