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	3-Isobutylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione
	Molecular Formula	C11H18N2O2
	IUPAC Name*	3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
	SMILES	CC(C)CC1C(=O)N2CCCC2C(=O)N1
	InChI	InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14)
	InChIKey	SZJNCZMRZAUNQT-UHFFFAOYSA-N
	Synonyms	5654-86-4; 3-Isobutylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione; Cyclo(Pro-Leu); Cyclo(leucyloprolyl); 3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione; Pyrrolo[1,2-a]pyrazine-1,4-dione, hexahydro-3-(2-methylpropyl)-; 3-(2-methylpropyl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione; Pyrrolo(1,2-a)pyrazine-1,4-dione, hexahydro-3-(2-methylpropyl)-; KQV8MY059B; EINECS 220-710-6; BRN 0085716; Cyclo-L-prolyl-L-leucine; UNII-KQV8MY059B; SCHEMBL168687; ACon0_000484; ACon1_000716; DTXSID80951384; (3S-trans)-Hexahydro-3-isobutylpyrrolo(1,2-a)pyrazine-1,4-dione; Pyrrolo(1,2-a)pyrazine-1,4-dione, hexahydro-3-isobutyl-, stereoisomer; (3S,8aS)-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione; Pyrrolo(1,2-a)pyrazine-1,4-dione, hexahydro-3-(2-methylpropyl)-, (3S-trans)-; CYCLIC DIPEPTIDE WITH PROLINE ;;; NCGC00169428-01; FT-0665321; EN300-9434147; 5-24-07-00347 (Beilstein Handbook Reference); A876644; 3-Isobutyloctahydropyrrolo[1,2-a]pyrazine-1,4-dione; BRD-A04763029-001-01-1; 1-Hydroxy-3-(2-methylpropyl)-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazin-4(3H)-one; NCGC00169428-02!3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
	CAS	2873-36-1
	PubChem CID	102892
	ChEMBL ID	NA

*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:	210.27	ALogp:	1.1
HBD:	1	HBA:	2
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	49.4	Aromatic Rings:	2
Heavy Atoms:	15	QED Weighted:	0.736

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.581	MDCK Permeability:	0.00002450
Pgp-inhibitor:	0.001	Pgp-substrate:	0.006
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.002
30% Bioavailability (F30%):	0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.849	Plasma Protein Binding (PPB):	16.10%
Volume Distribution (VD):	0.722	Fu:	71.26%

ADMET: Metabolism

CYP1A2-inhibitor:	0.027	CYP1A2-substrate:	0.152
CYP2C19-inhibitor:	0.104	CYP2C19-substrate:	0.716
CYP2C9-inhibitor:	0.046	CYP2C9-substrate:	0.868
CYP2D6-inhibitor:	0.013	CYP2D6-substrate:	0.281
CYP3A4-inhibitor:	0.049	CYP3A4-substrate:	0.257

ADMET: Excretion

Clearance (CL):

7.012

Half-life (T1/2):

0.677

ADMET: Toxicity

hERG Blockers:	0.008	Human Hepatotoxicity (H-HT):	0.749
Drug-inuced Liver Injury (DILI):	0.233	AMES Toxicity:	0.015
Rat Oral Acute Toxicity:	0.397	Maximum Recommended Daily Dose:	0.051
Skin Sensitization:	0.169	Carcinogencity:	0.044
Eye Corrosion:	0.004	Eye Irritation:	0.026
Respiratory Toxicity:	0.043

*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
ENC005974		1.000			D09PJX		0.250
ENC005708		1.000			D0I0EG		0.238
ENC001907		1.000			D06YFA		0.231
ENC005207		0.681			D0R2KF		0.227
ENC005973		0.681			D02IIW		0.224
ENC005409		0.681			D0Q5NX		0.221
ENC004972		0.640			D0E1XL		0.217
ENC005972		0.615			D0S8LV		0.212
ENC005846		0.615			D0P7VJ		0.211
ENC002258		0.609			D0N4EC		0.210

*Note: the compound similarity was calculated by RDKIT.