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	(3S,6S)-3-Methyl-6-(2-methylpropyl)piperazine-2,5-dione
	Molecular Formula	C9H16N2O2
	IUPAC Name*	(3S,6S)-3-methyl-6-(2-methylpropyl)piperazine-2,5-dione
	SMILES	C[C@H]1C(=O)N[C@H](C(=O)N1)CC(C)C
	InChI	InChI=1S/C9H16N2O2/c1-5(2)4-7-9(13)10-6(3)8(12)11-7/h5-7H,4H2,1-3H3,(H,10,13)(H,11,12)/t6-,7-/m0/s1
	InChIKey	DBJPZCJQDRPOME-BQBZGAKWSA-N
	Synonyms	24676-83-3; (3S,6S)-3-Methyl-6-(2-methylpropyl)piperazine-2,5-dione; (3S,6S)-3-isobutyl-6-methylpiperazine-2,5-dione; 2,5-Piperazinedione, 3-methyl-6-(2-methylpropyl)-, (3S,6S)-; cyclo(Ala-Leu); ImDKP; Cyclo(Leu-Ala-); cyclo(alanyl-leucyl); cyclo(L-Ala-L-Leu); cyclo(L-alanyl-L-leucyl); cyclo(L-leucyl-L-alanyl); CHEMBL1957401; DTXSID60551806; ZINC402831; AKOS006274386; EN300-1478750
	CAS	24676-83-3
	PubChem CID	13879946
	ChEMBL ID	CHEMBL1957401

*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:	184.24	ALogp:	0.8
HBD:	2	HBA:	2
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	58.2	Aromatic Rings:	1
Heavy Atoms:	13	QED Weighted:	0.654

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.853	MDCK Permeability:	0.00001910
Pgp-inhibitor:	0	Pgp-substrate:	0.063
Human Intestinal Absorption (HIA):	0.008	20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.915	Plasma Protein Binding (PPB):	11.26%
Volume Distribution (VD):	0.699	Fu:	74.37%

ADMET: Metabolism

CYP1A2-inhibitor:	0.027	CYP1A2-substrate:	0.096
CYP2C19-inhibitor:	0.044	CYP2C19-substrate:	0.184
CYP2C9-inhibitor:	0.03	CYP2C9-substrate:	0.148
CYP2D6-inhibitor:	0.007	CYP2D6-substrate:	0.15
CYP3A4-inhibitor:	0.026	CYP3A4-substrate:	0.177

ADMET: Excretion

Clearance (CL):

5.39

Half-life (T1/2):

0.661

ADMET: Toxicity

hERG Blockers:	0.007	Human Hepatotoxicity (H-HT):	0.241
Drug-inuced Liver Injury (DILI):	0.066	AMES Toxicity:	0.054
Rat Oral Acute Toxicity:	0.076	Maximum Recommended Daily Dose:	0.022
Skin Sensitization:	0.088	Carcinogencity:	0.033
Eye Corrosion:	0.004	Eye Irritation:	0.038
Respiratory Toxicity:	0.048

*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
ENC000904		0.625			D0R6BR		0.267
ENC000990		0.617			D05BQK		0.246
ENC002212		0.617			D0A4JK		0.237
ENC001909		0.475			D05TMQ		0.237
ENC001907		0.442			D05OQJ		0.236
ENC005708		0.442			D0W1QI		0.236
ENC005974		0.442			D0F0YZ		0.226
ENC005848		0.442			D00MYT		0.226
ENC000834		0.442			D0R2KF		0.214
ENC005972		0.426			D01HNL		0.212

*Note: the compound similarity was calculated by RDKIT.