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	Arginyl-Asparagine
	Molecular Formula	C10H20N6O4
	IUPAC Name*	(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid
	SMILES	C(C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)N)CN=C(N)N
	InChI	InChI=1S/C10H20N6O4/c11-5(2-1-3-15-10(13)14)8(18)16-6(9(19)20)4-7(12)17/h5-6H,1-4,11H2,(H2,12,17)(H,16,18)(H,19,20)(H4,13,14,15)/t5-,6-/m0/s1
	InChIKey	JSLGXODUIAFWCF-WDSKDSINSA-N
	Synonyms	Arg-Asn; Arginyl-Asparagine; L-Arginyl-L-Asparagine; arginylasparagine; RN dipeptide; R-N Dipeptide; Arginine Asparagine dipeptide; Arginine-Asparagine dipeptide; CHEBI:157790; (2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid
	CAS	68040-95-9
	PubChem CID	53972225
	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: Dipeptides	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:	288.3	ALogp:	-6.0
HBD:	6	HBA:	6
Rotatable Bonds:	9	Lipinski's rule of five:	Rejected
Polar Surface Area:	200.0	Aromatic Rings:	0
Heavy Atoms:	20	QED Weighted:	0.15

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-6.944	MDCK Permeability:	0.00124523
Pgp-inhibitor:	0	Pgp-substrate:	0.382
Human Intestinal Absorption (HIA):	0.038	20% Bioavailability (F20%):	0.899
30% Bioavailability (F30%):	0.988

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.347	Plasma Protein Binding (PPB):	7.80%
Volume Distribution (VD):	0.475	Fu:	92.17%

ADMET: Metabolism

CYP1A2-inhibitor:	0.001	CYP1A2-substrate:	0.014
CYP2C19-inhibitor:	0.026	CYP2C19-substrate:	0.036
CYP2C9-inhibitor:	0.078	CYP2C9-substrate:	0.04
CYP2D6-inhibitor:	0.002	CYP2D6-substrate:	0.172
CYP3A4-inhibitor:	0.002	CYP3A4-substrate:	0.004

ADMET: Excretion

Clearance (CL):

2.058

Half-life (T1/2):

0.619

ADMET: Toxicity

hERG Blockers:	0.047	Human Hepatotoxicity (H-HT):	0.033
Drug-inuced Liver Injury (DILI):	0.012	AMES Toxicity:	0.037
Rat Oral Acute Toxicity:	0.028	Maximum Recommended Daily Dose:	0.01
Skin Sensitization:	0.163	Carcinogencity:	0.038
Eye Corrosion:	0.003	Eye Irritation:	0.018
Respiratory Toxicity:	0.059

*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
ENC001514		0.578			D0F5DO		0.537
ENC000142		0.537			D07WXE		0.452
ENC000937		0.360			D09PPG		0.425
ENC000795		0.311			D0TP2W		0.351
ENC000123		0.300			D02HFD		0.351
ENC002451		0.299			D0Z0MG		0.349
ENC000137		0.293			D01JIA		0.328
ENC001902		0.288			D07JVS		0.287
ENC001760		0.276			D0UP9M		0.287
ENC002115		0.275			D0O5WD		0.268

*Note: the compound similarity was calculated by RDKIT.