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	Leucylproline
	Molecular Formula	C11H20N2O3
	IUPAC Name*	(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
	SMILES	CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N
	InChI	InChI=1S/C11H20N2O3/c1-7(2)6-8(12)10(14)13-5-3-4-9(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)/t8-,9-/m0/s1
	InChIKey	VTJUNIYRYIAIHF-IUCAKERBSA-N
	Synonyms	Leucylproline; l-leucyl-l-proline; Leu-pro; 6403-35-6; CHEMBL189210; CHEBI:73580; (2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxylic acid; leucyl-proline; H-Leu-Pro-OH; L-Leu-L-Pro; L-Leu-L-Pro-OH; starbld0035034; L-Proline, 1-L-leucyl-; SCHEMBL3052903; DTXSID30214012; LP; ZINC4556774; BDBM50169151; AKOS010419273; Q27141752; (S)-1-((S)-2-Amino-4-methyl-pentanoyl)-pyrrolidine-2-carboxylic acid; L-P
	CAS	6403-35-6
	PubChem CID	80817
	ChEMBL ID	CHEMBL189210

*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:	228.29	ALogp:	-1.8
HBD:	2	HBA:	4
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	83.6	Aromatic Rings:	1
Heavy Atoms:	16	QED Weighted:	0.746

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.904	MDCK Permeability:	0.00332309
Pgp-inhibitor:	0.007	Pgp-substrate:	0.005
Human Intestinal Absorption (HIA):	0.054	20% Bioavailability (F20%):	0.002
30% Bioavailability (F30%):	0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.688	Plasma Protein Binding (PPB):	8.35%
Volume Distribution (VD):	0.406	Fu:	87.88%

ADMET: Metabolism

CYP1A2-inhibitor:	0.018	CYP1A2-substrate:	0.058
CYP2C19-inhibitor:	0.059	CYP2C19-substrate:	0.123
CYP2C9-inhibitor:	0.012	CYP2C9-substrate:	0.666
CYP2D6-inhibitor:	0.07	CYP2D6-substrate:	0.198
CYP3A4-inhibitor:	0.015	CYP3A4-substrate:	0.061

ADMET: Excretion

Clearance (CL):

9.462

Half-life (T1/2):

0.793

ADMET: Toxicity

hERG Blockers:	0.014	Human Hepatotoxicity (H-HT):	0.636
Drug-inuced Liver Injury (DILI):	0.099	AMES Toxicity:	0.004
Rat Oral Acute Toxicity:	0.036	Maximum Recommended Daily Dose:	0.029
Skin Sensitization:	0.172	Carcinogencity:	0.019
Eye Corrosion:	0.003	Eye Irritation:	0.027
Respiratory Toxicity:	0.119

*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
ENC001093		0.680			D0I0EG		0.612
ENC000918		0.533			D0N5HJ		0.388
ENC001906		0.508			D00SEB		0.376
ENC000810		0.438			D07HGR		0.323
ENC002451		0.351			D0X5SJ		0.322
ENC002115		0.333			D00WUF		0.296
ENC001902		0.310			D03KYG		0.284
ENC001215		0.288			D08BTB		0.264
ENC001303		0.281			D0N4EC		0.258
ENC005708		0.277			D01STB		0.248

*Note: the compound similarity was calculated by RDKIT.