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	Cyclo(glycyltryptophyl)
	Molecular Formula	C13H13N3O2
	IUPAC Name*	(3S)-3-(1H-indol-3-ylmethyl)piperazine-2,5-dione
	SMILES	C1C(=O)N[C@H](C(=O)N1)CC2=CNC3=CC=CC=C32
	InChI	InChI=1S/C13H13N3O2/c17-12-7-15-13(18)11(16-12)5-8-6-14-10-4-2-1-3-9(8)10/h1-4,6,11,14H,5,7H2,(H,15,18)(H,16,17)/t11-/m0/s1
	InChIKey	IFQZEERDQXQTLJ-NSHDSACASA-N
	Synonyms	Cyclo(-Gly-Trp); Cyclo(glycyltryptophyl); 7451-73-2; (S)-3-((1H-Indol-3-yl)methyl)piperazine-2,5-dione; CHEBI:69031; (3S)-3-(1H-indol-3-ylmethyl)piperazine-2,5-dione; CYCLO(TRP-GLY); Cyclo(glycyl-L-tryptophan); Cyclo(-Trp-Gly); Cyclo(Gly-Trp-); CHEMBL226544; SCHEMBL3120523; ZINC1865980; MFCD00083708; CS-0208968; Q27137374
	CAS	NA
	PubChem CID	6997508
	ChEMBL ID	CHEMBL226544

*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:	243.26	ALogp:	0.8
HBD:	3	HBA:	2
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	74.0	Aromatic Rings:	3
Heavy Atoms:	18	QED Weighted:	0.727

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.877	MDCK Permeability:	0.00000798
Pgp-inhibitor:	0.001	Pgp-substrate:	0.014
Human Intestinal Absorption (HIA):	0.24	20% Bioavailability (F20%):	0.073
30% Bioavailability (F30%):	0.955

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.992	Plasma Protein Binding (PPB):	35.44%
Volume Distribution (VD):	0.789	Fu:	56.93%

ADMET: Metabolism

CYP1A2-inhibitor:	0.125	CYP1A2-substrate:	0.122
CYP2C19-inhibitor:	0.223	CYP2C19-substrate:	0.063
CYP2C9-inhibitor:	0.103	CYP2C9-substrate:	0.503
CYP2D6-inhibitor:	0.017	CYP2D6-substrate:	0.412
CYP3A4-inhibitor:	0.165	CYP3A4-substrate:	0.089

ADMET: Excretion

Clearance (CL):

5.712

Half-life (T1/2):

0.835

ADMET: Toxicity

hERG Blockers:	0.039	Human Hepatotoxicity (H-HT):	0.077
Drug-inuced Liver Injury (DILI):	0.047	AMES Toxicity:	0.056
Rat Oral Acute Toxicity:	0.461	Maximum Recommended Daily Dose:	0.702
Skin Sensitization:	0.452	Carcinogencity:	0.066
Eye Corrosion:	0.003	Eye Irritation:	0.013
Respiratory Toxicity:	0.152

*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
ENC004711		0.632			D05EJG		0.424
ENC001910		0.610			D0NG7O		0.333
ENC000975		0.592			D02DMQ		0.327
ENC004610		0.592			D09ZIO		0.319
ENC005470		0.526			D00YLW		0.312
ENC001912		0.524			D0U5RT		0.311
ENC004934		0.524			D05EPM		0.306
ENC004531		0.524			D0K0KH		0.299
ENC001911		0.512			D0U7GK		0.296
ENC005343		0.495			D03GET		0.294

*Note: the compound similarity was calculated by RDKIT.