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-(phenylmethyl)-
	Molecular Formula	C14H16N2O2
	IUPAC Name*	3-benzyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
	SMILES	C1CC2C(=O)NC(C(=O)N2C1)CC3=CC=CC=C3
	InChI	InChI=1S/C14H16N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,17)
	InChIKey	QZBUWPVZSXDWSB-UHFFFAOYSA-N
	Synonyms	14705-60-3; Cyclo(Phe-Pro); Pyrrolo[1,2-a]pyrazine-1,4-dione, hexahydro-3-(phenylmethyl)-; Cyclo(D-phenylalanyl-L-prolyl); Cyclo(phenylalanylprolyl); Cyclo(L-prolyl-D-phenylalanyl); A 64863; 3-benzyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione; Pyrrolo(2,1-f)pyrazine-1,4-dione, 2,3,6,7,8,8a-hexahydro-3-(phenylmethyl)-; NSC646119; Phenylalanyl-prolyl diketopiperazine; PYRROLO[1,2-A]PYRAZINE-1,4-DIONE,HEXAHYDRO-3-(PHENYLMETHYL)-; 3-benzyl-octahydropyrrolo[1,2-a]pyrazine-1,4-dione; 3-Benzylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione; 26488-24-4; Phe-pro-diketopiperazine; MFCD00038604; L-Phe-D-Pro lactam; NSC 255998; (3S-trans)-3-Benzylhexahydropyrrolo(1,2-a)pyrazine-1,4-dione; SCHEMBL173749; cis-Cyclo(L-phenyl,L-prolyl); Cyclo-Phe-Pro-diketopiperazine; MEGxm0_000490; CHEMBL1990465; ACon0_001420; DTXSID30933019; A-64863Cyclo(phenylalanylprolyl); BCP32901; HY-P1934; EINECS 223-047-0; NSC255998; 3-(Phenylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo(2,1-f)pyrazine-1,4-dione; AKOS015999981; NSC-255998; NSC-646119; NCGC00380633-02; AS-71116; NCI60_015870; SY045657; DB-049055; CS-0064705; FT-0634981; D92888; Cyclo(-Phe-Pro);Cyclo-L-phenylalanyl-L-proline; A929346; 3-Benzylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione #; Pyrrolo[1,4-dione, hexahydro-3-(phenylmethyl)-, (3R-cis)-; 3-Benzyl-1-hydroxy-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazin-4(3H)-one; Pyrrolo(1,2-a)pyrazine-1,4-dione, hexahydro-3-(phenylmethyl)-, (3R-cis)-; NCGC00380633-02_C14H16N2O2_Pyrrolo[1,2-a]pyrazine-1,4-dione, hexahydro-3-(phenylmethyl)-
	CAS	3705-26-8
	PubChem CID	99895
	ChEMBL ID	CHEMBL1990465

*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:	244.29	ALogp:	1.4
HBD:	1	HBA:	2
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	49.4	Aromatic Rings:	3
Heavy Atoms:	18	QED Weighted:	0.847

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.694	MDCK Permeability:	0.00005270
Pgp-inhibitor:	0.001	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.018	20% Bioavailability (F20%):	0.065
30% Bioavailability (F30%):	0.05

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.701	Plasma Protein Binding (PPB):	47.96%
Volume Distribution (VD):	0.577	Fu:	44.41%

ADMET: Metabolism

CYP1A2-inhibitor:	0.037	CYP1A2-substrate:	0.121
CYP2C19-inhibitor:	0.338	CYP2C19-substrate:	0.496
CYP2C9-inhibitor:	0.086	CYP2C9-substrate:	0.75
CYP2D6-inhibitor:	0.011	CYP2D6-substrate:	0.446
CYP3A4-inhibitor:	0.174	CYP3A4-substrate:	0.283

ADMET: Excretion

Clearance (CL):

6.155

Half-life (T1/2):

0.74

ADMET: Toxicity

hERG Blockers:	0.019	Human Hepatotoxicity (H-HT):	0.751
Drug-inuced Liver Injury (DILI):	0.187	AMES Toxicity:	0.016
Rat Oral Acute Toxicity:	0.726	Maximum Recommended Daily Dose:	0.316
Skin Sensitization:	0.214	Carcinogencity:	0.133
Eye Corrosion:	0.003	Eye Irritation:	0.018
Respiratory Toxicity:	0.041

*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
ENC005971		1.000			D05EPM		0.382
ENC005484		1.000			D06BYV		0.358
ENC005206		0.683			D03RZV		0.333
ENC005847		0.683			D0Z9NZ		0.329
ENC005092		0.683			D04GKO		0.317
ENC005408		0.683			D05OIS		0.316
ENC000867		0.683			D0I0DL		0.315
ENC000975		0.662			D0N5HJ		0.315
ENC003217		0.662			D07RGW		0.315
ENC005969		0.606			D02DMQ		0.313

*Note: the compound similarity was calculated by RDKIT.