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	Pyrrolo(1,2-a)pyrazine-1,4-dione, hexahydro-3-(1-methylethyl)-
	Molecular Formula	C10H16N2O2
	IUPAC Name*	3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
	SMILES	CC(C)C1C(=O)N2CCCC2C(=O)N1
	InChI	InChI=1S/C10H16N2O2/c1-6(2)8-10(14)12-5-3-4-7(12)9(13)11-8/h6-8H,3-5H2,1-2H3,(H,11,13)
	InChIKey	XLUAWXQORJEMBD-UHFFFAOYSA-N
	Synonyms	5654-87-5; Cyclo(Pro-Val); Pyrrolo(1,2-a)pyrazine-1,4-dione, hexahydro-3-(1-methylethyl)-; 3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione; Cyclo(-Pro-Val); 3-Isopropylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione; Cyclo-Val-Pro-diketopiperazine; Cyclo(prolylvalyl); SCHEMBL5270150; DTXSID20971985; CHEBI:181001; NSC153414; AKOS016000004; NSC 153414; NSC-153414; SB45408; NCGC00381364-02; K-73; FT-0777787; A831773; Pyrrolo[1,4-dione, hexahydro-3-(1-methylethyl)-; 3-isopropyl-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione; 1-Hydroxy-3-(propan-2-yl)-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazin-4(3H)-one; NCGC00381364-01!3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
	CAS	5654-87-5
	PubChem CID	98951
	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:	196.25	ALogp:	0.8
HBD:	1	HBA:	2
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	49.4	Aromatic Rings:	2
Heavy Atoms:	14	QED Weighted:	0.665

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.638	MDCK Permeability:	0.00000872
Pgp-inhibitor:	0.001	Pgp-substrate:	0.03
Human Intestinal Absorption (HIA):	0.008	20% Bioavailability (F20%):	0.004
30% Bioavailability (F30%):	0.021

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.948	Plasma Protein Binding (PPB):	28.74%
Volume Distribution (VD):	0.772	Fu:	69.96%

ADMET: Metabolism

CYP1A2-inhibitor:	0.016	CYP1A2-substrate:	0.121
CYP2C19-inhibitor:	0.043	CYP2C19-substrate:	0.753
CYP2C9-inhibitor:	0.022	CYP2C9-substrate:	0.48
CYP2D6-inhibitor:	0.012	CYP2D6-substrate:	0.208
CYP3A4-inhibitor:	0.026	CYP3A4-substrate:	0.312

ADMET: Excretion

Clearance (CL):

6.438

Half-life (T1/2):

0.764

ADMET: Toxicity

hERG Blockers:	0.006	Human Hepatotoxicity (H-HT):	0.687
Drug-inuced Liver Injury (DILI):	0.257	AMES Toxicity:	0.015
Rat Oral Acute Toxicity:	0.286	Maximum Recommended Daily Dose:	0.037
Skin Sensitization:	0.082	Carcinogencity:	0.028
Eye Corrosion:	0.004	Eye Irritation:	0.021
Respiratory Toxicity:	0.046

*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
ENC005207		1.000			D02IIW		0.233
ENC005973		1.000			D0Q5NX		0.230
ENC005409		1.000			D0I0EG		0.230
ENC004972		0.756			D0S8LV		0.220
ENC005974		0.681			D0R2KF		0.219
ENC005708		0.681			D04CSZ		0.218
ENC001907		0.681			D05QIM		0.217
ENC002258		0.651			D0E1XL		0.207
ENC004743		0.651			D0N4EC		0.204
ENC000991		0.468			D0P7VJ		0.203

*Note: the compound similarity was calculated by RDKIT.