NPs Basic Information
|
Name |
Cyclo(Phe-Hyp)
|
| Molecular Formula | C14H16N2O3 | |
| IUPAC Name* |
3-benzyl-7-hydroxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
|
|
| SMILES |
O=C1NC(Cc2ccccc2)C(=O)N2CC(O)CC12
|
|
| InChI |
InChI=1S/C14H16N2O3/c17-10-7-12-13(18)15-11(14(19)16(12)8-10)6-9-4-2-1-3-5-9/h1-5,10-12,17H,6-8H2,(H,15,18)
|
|
| InChIKey |
PYQJYHACQOBZLF-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: | 260.29 | ALogp: | -0.3 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 69.6 | Aromatic Rings: | 3 |
| Heavy Atoms: | 19 | QED Weighted: | 0.793 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.132 | MDCK Permeability: | 0.00005290 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.026 |
| Human Intestinal Absorption (HIA): | 0.657 | 20% Bioavailability (F20%): | 0.744 |
| 30% Bioavailability (F30%): | 0.944 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.244 | Plasma Protein Binding (PPB): | 20.52% |
| Volume Distribution (VD): | 0.548 | Fu: | 69.15% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.023 | CYP1A2-substrate: | 0.08 |
| CYP2C19-inhibitor: | 0.082 | CYP2C19-substrate: | 0.536 |
| CYP2C9-inhibitor: | 0.035 | CYP2C9-substrate: | 0.523 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.266 |
| CYP3A4-inhibitor: | 0.052 | CYP3A4-substrate: | 0.277 |
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ADMET: Excretion
| Clearance (CL): | 5.546 | Half-life (T1/2): | 0.69 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.884 |
| Drug-inuced Liver Injury (DILI): | 0.306 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.443 | Maximum Recommended Daily Dose: | 0.836 |
| Skin Sensitization: | 0.123 | Carcinogencity: | 0.074 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.016 |
| Respiratory Toxicity: | 0.054 |
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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 | ||
| ENC002030 |  |
1.000 | D05EPM |  |
0.371 | ||
| ENC005969 |  |
0.706 | D06BYV |  |
0.348 | ||
| ENC001087 |  |
0.683 | D05OIS |  |
0.328 | ||
| ENC005971 |  |
0.683 | D03RZV |  |
0.324 | ||
| ENC000825 |  |
0.683 | D0Z9NZ |  |
0.320 | ||
| ENC005484 |  |
0.683 | D0R1BD |  |
0.315 | ||
| ENC005481 |  |
0.532 | D07RGW |  |
0.307 | ||
| ENC005846 |  |
0.516 | D0U5RT |  |
0.303 | ||
| ENC001910 |  |
0.516 | D08EOD |  |
0.301 | ||
| ENC005972 |  |
0.516 | D07HOF |  |
0.300 | ||