NPs Basic Information
|
Name |
cyclo(l-Pro-l-Ile)
|
| Molecular Formula | C11H18N2O2 | |
| IUPAC Name* |
3-butan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
|
|
| SMILES |
CCC(C)C1NC(=O)C2CCCN2C1=O
|
|
| InChI |
InChI=1S/C11H18N2O2/c1-3-7(2)9-11(15)13-6-4-5-8(13)10(14)12-9/h7-9H,3-6H2,1-2H3,(H,12,14)/t7-,8+,9+/m1/s1
|
|
| InChIKey |
ZDACRNZBFJOLTC-VGMNWLOBSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 210.28 | ALogp: | 0.5 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.4 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.736 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.579 | MDCK Permeability: | 0.00000969 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.01 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.04 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.935 | Plasma Protein Binding (PPB): | 47.31% |
| Volume Distribution (VD): | 0.77 | Fu: | 54.22% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.017 | CYP1A2-substrate: | 0.208 |
| CYP2C19-inhibitor: | 0.059 | CYP2C19-substrate: | 0.821 |
| CYP2C9-inhibitor: | 0.02 | CYP2C9-substrate: | 0.38 |
| CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.223 |
| CYP3A4-inhibitor: | 0.045 | CYP3A4-substrate: | 0.279 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 6.846 | Half-life (T1/2): | 0.801 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.529 |
| Drug-inuced Liver Injury (DILI): | 0.114 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.328 | Maximum Recommended Daily Dose: | 0.078 |
| Skin Sensitization: | 0.089 | Carcinogencity: | 0.03 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.028 |
| Respiratory Toxicity: | 0.052 |
——————————————————————————————————————————
*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 | ||
 |
D0E1XL |  |
0.259 | ||||
|
D0I0EG |  |
0.238 | ||||
|
D02IIW |  |
0.224 | ||||
|
D0Q5NX |  |
0.221 | ||||
|
D0Q4XQ |  |
0.218 | ||||
|
D0A4JK |  |
0.212 | ||||
|
D0S8LV |  |
0.212 | ||||
|
D0R2KF |  |
0.211 | ||||
|
D0N4EC |  |
0.210 | ||||
|
D05OQJ |  |
0.210 | ||||