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-phenylalanyl)
	Molecular Formula	C15H20N2O2
	IUPAC Name*	(3S,6S)-3-benzyl-6-(2-methylpropyl)piperazine-2,5-dione
	SMILES	CC(C)C[C@H]1C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2
	InChI	InChI=1S/C15H20N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,16,19)(H,17,18)/t12-,13-/m0/s1
	InChIKey	QPDMOMIYLJMOQJ-STQMWFEESA-N
	Synonyms	7280-77-5; CYCLO(-LEU-PHE); Cyclo(Leu-Phe); cyclo(L-Phe-L-Leu); Cyclo(L-leucyl-L-phenylalanyl); Cyclo(Phe-Leu); cyclo(L-phenylalanyl-L-leucyl); L-Phenylalanyl-L-leucine diketopiperazine; cyclo(L-Leu-L-Phe); (3S,6S)-3-benzyl-6-(2-methylpropyl)piperazine-2,5-dione; CHEBI:71608; 2,5-Piperazinedione, 3-(2-methylpropyl)-6-(phenylmethyl)-, (3S,6S)-; (3S,6S)-3-benzyl-6-isobutylpiperazine-2,5-dione; (3S,6S)-3-(2-Methylpropyl)-6-(phenylmethyl)-2,5-piperazinedione; Cyclo(-L-Leu-L-Phe); Cyclo(leucyl-phenylalanyl); Cyclo(L-Leu-L-Phe-); cyclo(-leu-phe), AldrichCPR; CHEMBL189999; SCHEMBL2864427; 2,5-Piperazinedione, 3-benzyl-6-isobutyl-, (3S,6S)-; Cyclo-(l-leucyl-l-phenylalanyl); DTXSID20993602; ZINC4026203; MFCD00672388; 2,5-Piperazinedione, 3-(2-methylpropyl)-6-(phenylmethyl)-, (3S-cis)-; AKOS027250806; 3-Benzyl-6-isobutyl-2,5-piperazinedione #; C20519; Q27139751; 3-Benzyl-6-(2-methylpropyl)-3,6-dihydropyrazine-2,5-diol; cFL
	CAS	7280-77-5
	PubChem CID	7076347
	ChEMBL ID	CHEMBL189999

*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:	260.33	ALogp:	2.4
HBD:	2	HBA:	2
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	58.2	Aromatic Rings:	2
Heavy Atoms:	19	QED Weighted:	0.866

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.597	MDCK Permeability:	0.00011894
Pgp-inhibitor:	0.002	Pgp-substrate:	0.005
Human Intestinal Absorption (HIA):	0.007	20% Bioavailability (F20%):	0.006
30% Bioavailability (F30%):	0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.74	Plasma Protein Binding (PPB):	67.92%
Volume Distribution (VD):	0.557	Fu:	24.29%

ADMET: Metabolism

CYP1A2-inhibitor:	0.088	CYP1A2-substrate:	0.091
CYP2C19-inhibitor:	0.469	CYP2C19-substrate:	0.287
CYP2C9-inhibitor:	0.401	CYP2C9-substrate:	0.804
CYP2D6-inhibitor:	0.018	CYP2D6-substrate:	0.306
CYP3A4-inhibitor:	0.506	CYP3A4-substrate:	0.257

ADMET: Excretion

Clearance (CL):

4.403

Half-life (T1/2):

0.618

ADMET: Toxicity

hERG Blockers:	0.03	Human Hepatotoxicity (H-HT):	0.462
Drug-inuced Liver Injury (DILI):	0.124	AMES Toxicity:	0.251
Rat Oral Acute Toxicity:	0.666	Maximum Recommended Daily Dose:	0.088
Skin Sensitization:	0.085	Carcinogencity:	0.091
Eye Corrosion:	0.003	Eye Irritation:	0.016
Respiratory Toxicity:	0.038

*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
ENC002255		0.746			D05EPM		0.357
ENC002149		0.566			D0P6UB		0.355
ENC001910		0.548			D05BMG		0.350
ENC001912		0.518			D0T3LF		0.350
ENC004531		0.518			D0S2UG		0.333
ENC004934		0.518			D07RGW		0.329
ENC000990		0.508			D0J2MJ		0.329
ENC002212		0.508			D0U5RT		0.324
ENC005246		0.500			D0RA5Q		0.318
ENC002604		0.500			D0U0RZ		0.317

*Note: the compound similarity was calculated by RDKIT.