NPs Basic Information
|
Name |
cyclo-(Pro-Ser)
|
| Molecular Formula | C9H14N2O3 | |
| IUPAC Name* |
3-(2-hydroxyethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
|
|
| SMILES |
O=C1NC(CCO)C(=O)N2CCCC12
|
|
| InChI |
InChI=1S/C9H14N2O3/c12-5-3-6-9(14)11-4-1-2-7(11)8(13)10-6/h6-7,12H,1-5H2,(H,10,13)/t6-,7-/m0/s1
|
|
| InChIKey |
QNCNZIRTMBVWKD-BQBZGAKWSA-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: | 198.22 | ALogp: | -1.1 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 69.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.62 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.342 | MDCK Permeability: | 0.00027689 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.816 | 20% Bioavailability (F20%): | 0.589 |
| 30% Bioavailability (F30%): | 0.403 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.418 | Plasma Protein Binding (PPB): | 7.52% |
| Volume Distribution (VD): | 0.571 | Fu: | 87.06% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.007 | CYP1A2-substrate: | 0.103 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.109 |
| CYP2C9-inhibitor: | 0.01 | CYP2C9-substrate: | 0.599 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.162 |
| CYP3A4-inhibitor: | 0.006 | CYP3A4-substrate: | 0.072 |
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ADMET: Excretion
| Clearance (CL): | 3.504 | Half-life (T1/2): | 0.776 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.626 |
| Drug-inuced Liver Injury (DILI): | 0.155 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.071 | Maximum Recommended Daily Dose: | 0.131 |
| Skin Sensitization: | 0.198 | Carcinogencity: | 0.028 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.032 |
| Respiratory Toxicity: | 0.046 |
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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 | ||
| ENC005974 |  |
0.633 | D0Q5NX |  |
0.227 | ||
| ENC000834 |  |
0.633 | D09ZIO |  |
0.207 | ||
| ENC005848 |  |
0.633 | D0I0EG |  |
0.206 | ||
| ENC005708 |  |
0.633 | D0Q4YK |  |
0.200 | ||
| ENC001907 |  |
0.633 | D02IIW |  |
0.197 | ||
| ENC004743 |  |
0.600 | D0CL9S |  |
0.197 | ||
| ENC002258 |  |
0.600 | D0TS1Z |  |
0.197 | ||
| ENC005481 |  |
0.600 | D09PZO |  |
0.197 | ||
| ENC001820 |  |
0.600 | D05QIM |  |
0.194 | ||
| ENC005973 |  |
0.540 | D08BTB |  |
0.191 | ||