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	(S)-Hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
	Molecular Formula	C7H10N2O2
	IUPAC Name*	(8aS)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
	SMILES	C1C[C@H]2C(=O)NCC(=O)N2C1
	InChI	InChI=1S/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h5H,1-4H2,(H,8,11)/t5-/m0/s1
	InChIKey	OWOHLURDBZHNGG-YFKPBYRVSA-N
	Synonyms	(S)-Hexahydropyrrolo[1,2-a]pyrazine-1,4-dione; 3705-27-9; Cyclo-Gly-Pro; Cyclo(prolylglycyl); CYCLO(-GLY-PRO); Traneurocin; Cyclo(pro-O-gly); (8aS)-octahydropyrrolo[1,2-a]piperazine-1,4-dione; (8aS)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione; 97011-16-0; CYCLIC GLYCINE-PROLINE; Cyclo(glycyl-L-prolyl); CYCLO-(GLYCINE-L-PROLINE) INHIBITOR; (8AR)-HEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-DIONE; W7O69J5F2B; Cyclo(gly-pro); NA831; (8aS)-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione; Cyclo(Gly-L-Pro); NA-831; (S)-Hexahydropyrrolo(1,2-a)pyrazine-1,4-dione-4-17O; Cyclo-prolylglycine; Pyrrolo(1,2-a)pyrazine-1,4-dione-4-170, hexahydro-, (S)-; SMR000386902; MFCD00055967; cyclo-GP; CGP; 1,4-dioxo; Cyclo(L-Pro-Gly-); cyclo-Glycyl-L-Proline; 1w1p; (8aR)-octahydropyrrolo[1,2-a]piperazine-1,4-dione; UNII-W7O69J5F2B; MLS001049064; MLS004714430; CHEMBL360216; SCHEMBL4247464; NA 831 [WHO-DD]; Na 831; AMY5682; DTXSID60914215; HMS2270J17; ZINC402826; 1-Hydroxy-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazin-4(3H)-one; STL570274; AKOS006273250; DB04541; SB11360; NCGC00246192-01; AC-31820; AS-34882; GIO; DB-019155; CS-0053108; EN300-7691430; (R,S)-Hexahydro-pyrrolo[1,2-a]pyrazine-1,4-dione; Q27095302; Z1198149427; Pyrrolo(1,2-a)pyrazine-1,4-dione-4-17O, hexahydro-, (S)-
	CAS	97011-16-0
	PubChem CID	126154
	ChEMBL ID	CHEMBL360216

*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:	154.17	ALogp:	-0.6
HBD:	1	HBA:	2
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	49.4	Aromatic Rings:	2
Heavy Atoms:	11	QED Weighted:	0.515

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.872	MDCK Permeability:	0.00000708
Pgp-inhibitor:	0.003	Pgp-substrate:	0.013
Human Intestinal Absorption (HIA):	0.06	20% Bioavailability (F20%):	0.111
30% Bioavailability (F30%):	0.25

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.987	Plasma Protein Binding (PPB):	8.19%
Volume Distribution (VD):	0.819	Fu:	86.92%

ADMET: Metabolism

CYP1A2-inhibitor:	0.012	CYP1A2-substrate:	0.107
CYP2C19-inhibitor:	0.034	CYP2C19-substrate:	0.191
CYP2C9-inhibitor:	0.034	CYP2C9-substrate:	0.305
CYP2D6-inhibitor:	0.005	CYP2D6-substrate:	0.217
CYP3A4-inhibitor:	0.008	CYP3A4-substrate:	0.069

ADMET: Excretion

Clearance (CL):

5.695

Half-life (T1/2):

0.697

ADMET: Toxicity

hERG Blockers:	0.008	Human Hepatotoxicity (H-HT):	0.386
Drug-inuced Liver Injury (DILI):	0.036	AMES Toxicity:	0.009
Rat Oral Acute Toxicity:	0.146	Maximum Recommended Daily Dose:	0.085
Skin Sensitization:	0.265	Carcinogencity:	0.02
Eye Corrosion:	0.005	Eye Irritation:	0.037
Respiratory Toxicity:	0.05

*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
ENC000991		1.000			D0Q5NX		0.254
ENC002258		0.524			D0Q4YK		0.234
ENC004743		0.524			D0L9ZR		0.225
ENC005973		0.468			D05QIM		0.222
ENC005409		0.468			D0E1XL		0.212
ENC005207		0.468			D00ETS		0.203
ENC005708		0.440			D0U7GK		0.200
ENC001907		0.440			D07GRH		0.197
ENC004972		0.440			D0A3ZU		0.194
ENC005974		0.440			D0N4EC		0.194

*Note: the compound similarity was calculated by RDKIT.