NPs Basic Information
|
Name |
cyclo-(S*-Pro-S*-Tyr)
|
| Molecular Formula | C14H16N2O3 | |
| IUPAC Name* |
3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
|
|
| SMILES |
O=C1NC(Cc2ccc(O)cc2)C(=O)N2CCCC12
|
|
| InChI |
InChI=1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18)/t11-,12-/m1/s1
|
|
| InChIKey |
LSGOTAXPWMCUCK-VXGBXAGGSA-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: | 0.4 |
| 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: | 0.827 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.885 | MDCK Permeability: | 0.00000573 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.026 | 20% Bioavailability (F20%): | 0.794 |
| 30% Bioavailability (F30%): | 0.599 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.229 | Plasma Protein Binding (PPB): | 34.03% |
| Volume Distribution (VD): | 0.549 | Fu: | 60.51% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.021 | CYP1A2-substrate: | 0.111 |
| CYP2C19-inhibitor: | 0.217 | CYP2C19-substrate: | 0.107 |
| CYP2C9-inhibitor: | 0.158 | CYP2C9-substrate: | 0.876 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.554 |
| CYP3A4-inhibitor: | 0.11 | CYP3A4-substrate: | 0.153 |
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ADMET: Excretion
| Clearance (CL): | 10.215 | Half-life (T1/2): | 0.82 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.637 |
| Drug-inuced Liver Injury (DILI): | 0.14 | AMES Toxicity: | 0.017 |
| Rat Oral Acute Toxicity: | 0.614 | Maximum Recommended Daily Dose: | 0.383 |
| Skin Sensitization: | 0.32 | Carcinogencity: | 0.315 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.016 |
| Respiratory Toxicity: | 0.04 |
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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 | ||
 |
D0S2BV |  |
0.477 | ||||
|
D01CRB |  |
0.309 | ||||
|
D0W1RY |  |
0.308 | ||||
|
D0B3QM |  |
0.300 | ||||
|
D0I0DL |  |
0.295 | ||||
|
D0Q5NX |  |
0.289 | ||||
|
D06ZPS |  |
0.271 | ||||
|
D0X9ZC |  |
0.271 | ||||
|
D02DMQ |  |
0.269 | ||||
|
D03UOT |  |
0.267 | ||||