NPs Basic Information
|
Name |
cyclo(Leu-Leu)
|
| Molecular Formula | C12H22N2O2 | |
| IUPAC Name* |
(3R,6R)-3,6-bis(2-methylpropyl)piperazine-2,5-dione
|
|
| SMILES |
CC(C)C[C@@H]1C(=O)N[C@@H](C(=O)N1)CC(C)C
|
|
| InChI |
InChI=1S/C12H22N2O2/c1-7(2)5-9-11(15)14-10(6-8(3)4)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15)/t9-,10-/m1/s1
|
|
| InChIKey |
XWYXUMDVQIOAPR-NXEZZACHSA-N
|
|
| Synonyms |
cyclo(Leu-Leu); Cyclo(D-Leu-D-Leu-); CHEMBL4574020; ZINC1763539
|
|
| CAS | NA | |
| PubChem CID | 12206395 | |
| ChEMBL ID | CHEMBL4574020 |
*Note: the IUPAC Name was collected from PubChem.
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: | 226.32 | ALogp: | 2.1 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 58.2 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.763 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.591 | MDCK Permeability: | 0.00007600 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.021 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.797 | Plasma Protein Binding (PPB): | 36.03% |
| Volume Distribution (VD): | 0.693 | Fu: | 42.52% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.054 | CYP1A2-substrate: | 0.097 |
| CYP2C19-inhibitor: | 0.177 | CYP2C19-substrate: | 0.49 |
| CYP2C9-inhibitor: | 0.236 | CYP2C9-substrate: | 0.738 |
| CYP2D6-inhibitor: | 0.014 | CYP2D6-substrate: | 0.189 |
| CYP3A4-inhibitor: | 0.181 | CYP3A4-substrate: | 0.214 |
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ADMET: Excretion
| Clearance (CL): | 5.46 | Half-life (T1/2): | 0.556 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.425 |
| Drug-inuced Liver Injury (DILI): | 0.114 | AMES Toxicity: | 0.072 |
| Rat Oral Acute Toxicity: | 0.37 | Maximum Recommended Daily Dose: | 0.021 |
| Skin Sensitization: | 0.096 | Carcinogencity: | 0.057 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.026 |
| Respiratory Toxicity: | 0.045 |
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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 | ||
| ENC000990 |  |
1.000 | D0R6BR |  |
0.254 | ||
| ENC002257 |  |
0.617 | D05BQK |  |
0.235 | ||
| ENC001909 |  |
0.508 | D0A4JK |  |
0.227 | ||
| ENC001136 |  |
0.444 | D0F0YZ |  |
0.217 | ||
| ENC003254 |  |
0.400 | D00MYT |  |
0.217 | ||
| ENC005708 |  |
0.383 | D0W1QI |  |
0.213 | ||
| ENC005974 |  |
0.383 | D05TMQ |  |
0.209 | ||
| ENC001907 |  |
0.383 | D0P7VJ |  |
0.208 | ||
| ENC000904 |  |
0.377 | D0L7LC |  |
0.207 | ||
| ENC004530 |  |
0.373 | D05OQJ |  |
0.206 | ||