NPs Basic Information

Name
Cyclo(L-leucyl-L-leucyl)
Molecular Formula C12H22N2O2
IUPAC Name*
(3S,6S)-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-/m0/s1
InChIKey
XWYXUMDVQIOAPR-UWVGGRQHSA-N
Synonyms
Cyclo(L-leucyl-L-leucyl); 952-45-4; Cycloleucylleucine; (3S,6S)-3,6-bis(2-methylpropyl)piperazine-2,5-dione; Cyclo-leu-leu; cyclo(Leu-Leu); cyclo(L-Leu-L-Leu); CHEBI:67269; (3S,6S)-3,6-diisobutylpiperazine-2,5-dione; Cyclo-L-Leu-L-Leu; cyclodi-L-leucine; CLL; cyclo-(L-Leu)2; cyclo-(L-Leu-L-Leu); Cyclo(L-Leu-L-Leu-); cyclo(L-leucyl-L-leucine); cyclo-(L-leucyl-L-leucine); SCHEMBL2867325; (3S,6S)-3,6-Bis(2-methylpropyl)-2,5-piperazinedione; (3S-cis)-3,6-Bis(2-methylpropyl)-2,5-piperazinedione; CHEMBL1957404; DTXSID30241782; ZINC1763536; AKOS025295959; 3,6-bis(2-methylpropyl); 137006; (3S)-cis-3,6-diisobutylpiperazine-2,5-dione; C20514; cyclo(L-Leu-L-Leu); Leucinimid; 2,5-Piperazinedione; Q27135732; Z2181943752; 2,5-Piperazinedione, 3,6-bis(2-methylpropyl)-, (3S-cis)-; 2IO
CAS 952-45-4
PubChem CID 192731
ChEMBL ID CHEMBL1957404
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Amino acids, peptides, an
          • Direct Parent: Alpha amino acids and der

ClassyFire Version 1.0
PMID:27867422

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 Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

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

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

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.797 Plasma Protein Binding (PPB): 36.03%
Volume Distribution (VD): 0.693 Fu: 42.52%

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

ADMET: Excretion

Clearance (CL): 5.46 Half-life (T1/2): 0.556

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
*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
ENC002212 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
ENC000834 0.383 D0W1QI 0.213
ENC005708 0.383 D05TMQ 0.209
ENC001907 0.383 D0P7VJ 0.208
ENC005848 0.383 D0L7LC 0.207
ENC005974 0.383 D05OQJ 0.206
*Note: the compound similarity was calculated by RDKIT.