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	L-Norleucine
	Molecular Formula	C6H13NO2
	IUPAC Name*	(2S)-2-aminohexanoic acid
	SMILES	CCCC[C@@H](C(=O)O)N
	InChI	InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
	InChIKey	LRQKBLKVPFOOQJ-YFKPBYRVSA-N
	Synonyms	L-Norleucine; 327-57-1; NORLEUCINE; (S)-2-Aminohexanoic acid; H-Nle-OH; L-(+)-Norleucine; L-2-Aminohexanoate; (2S)-2-aminohexanoic acid; Glycoleucine; Caprine; L-2-Aminohexanoic acid; 2-Aminocaproic acid; Hexanoic acid, 2-amino-, (S)-; alpha-Aminocaproic acid; L-Aminohexanoate; (S)-Norleucine; (S)-(+)-2-Aminohexanoic acid; 2S-amino-hexanoic acid; (S)-2-Aminocaproic acid; Norleucine, L-; L(+)-Norleucine; NSC 10378; L-Aminohexanoic acid; (S)-2-amino-Hexanoic acid; CHEBI:18347; 832C8OV84S; NSC-10378; NLE; (S)-2-aminohexanoate; Norleucine (VAN); MFCD00064423; 2-amino-hexanoic acid; .alpha.-Aminocaproic acid; EINECS 206-321-4; BRN 1721750; UNII-832C8OV84S; 2-Aminocaproate; 2-Aminohexanoate; (S)-Aminohexanoate; (S)-Aminohexanoic acid; NORLEUCINE [MI]; H-Nle-OH L-Norleucine; (S)-2-amino-Hexanoate; (S)-2-aminohexanoicacid; bmse000411; SCHEMBL8393; n-C4H9CH(NH2)COOH; 4-04-00-02686 (Beilstein Handbook Reference); N6877_SIGMA; CHEMBL292439; (S)-()-2-Aminohexanoic acid; DTXSID70883362; L-Norleucine, >=98% (TLC); HY-Y0017; ZINC1529322; FD3031; LMFA01100042; AKOS006240047; AM82584; CS-W020710; DB15458; AC-22372; AS-13136; N0303; C01933; EN300-134822; M03242; N-8800; 327N571; A827805; Q415428; J-300345; B9CD20C9-2708-47D2-BEF1-0BA8BB0628AC; Z1203162297; L-Norleucine, suitable for amino acid analysis, BioReagent; 496-90-2
	CAS	327-57-1
	PubChem CID	21236
	ChEMBL ID	CHEMBL292439

*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: L-alpha-amino acids	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:	131.17	ALogp:	-1.5
HBD:	2	HBA:	3
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	63.3	Aromatic Rings:	0
Heavy Atoms:	9	QED Weighted:	0.598

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.357	MDCK Permeability:	0.00293047
Pgp-inhibitor:	0.002	Pgp-substrate:	0.025
Human Intestinal Absorption (HIA):	0.059	20% Bioavailability (F20%):	0.002
30% Bioavailability (F30%):	0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.702	Plasma Protein Binding (PPB):	18.60%
Volume Distribution (VD):	0.509	Fu:	81.68%

ADMET: Metabolism

CYP1A2-inhibitor:	0.032	CYP1A2-substrate:	0.074
CYP2C19-inhibitor:	0.054	CYP2C19-substrate:	0.105
CYP2C9-inhibitor:	0.01	CYP2C9-substrate:	0.39
CYP2D6-inhibitor:	0.065	CYP2D6-substrate:	0.274
CYP3A4-inhibitor:	0.014	CYP3A4-substrate:	0.045

ADMET: Excretion

Clearance (CL):

8.958

Half-life (T1/2):

0.632

ADMET: Toxicity

hERG Blockers:	0.025	Human Hepatotoxicity (H-HT):	0.074
Drug-inuced Liver Injury (DILI):	0.013	AMES Toxicity:	0.02
Rat Oral Acute Toxicity:	0.448	Maximum Recommended Daily Dose:	0.011
Skin Sensitization:	0.305	Carcinogencity:	0.102
Eye Corrosion:	0.043	Eye Irritation:	0.191
Respiratory Toxicity:	0.532

*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
ENC000137		0.643			D01OPV		0.533
ENC000123		0.581			D0F5DO		0.500
ENC000795		0.545			D01JIA		0.455
ENC000760		0.533			D00ENY		0.455
ENC000306		0.531			D02UDJ		0.429
ENC000142		0.500			D0P0QK		0.414
ENC000315		0.419			D03CHT		0.405
ENC000849		0.400			D0Y3KG		0.400
ENC000539		0.400			D09PUL		0.385
ENC000890		0.378			D0X5SI		0.342

*Note: the compound similarity was calculated by RDKIT.