EMNPD

NPs Basic Information
NPs Species Source
NPs Content
NPs Biological Activity
NPs Physi-Chem Properties
NPs ADMET Properties
Similar NPs and Drugs

NPs Basic Information

Download MOL File	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.