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	Lysine
	Molecular Formula	C6H14N2O2
	IUPAC Name*	(2S)-2,6-diaminohexanoic acid
	SMILES	C(CCN)C[C@@H](C(=O)O)N
	InChI	InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
	InChIKey	KDXKERNSBIXSRK-YFKPBYRVSA-N
	Synonyms	L-lysine; lysine; 56-87-1; lysine acid; h-Lys-oh; (2S)-2,6-diaminohexanoic acid; (S)-Lysine; Aminutrin; L-(+)-Lysine; (S)-2,6-Diaminohexanoic acid; alpha-Lysine; Hydrolysin; Lysinum [Latin]; L-lys; Lisina [Spanish]; L-Norleucine, 6-amino-; Lysine, L-; Lysinum; (S)-alpha,epsilon-Diaminocaproic acid; Lysine [USAN:INN]; (S)-2,6-Diaminocaproic acid; LYS (IUPAC abbreviation); L-2,6-Diaminocaproic acid; 25104-18-1; Hexanoic acid, 2,6-diamino-, (S)-; lys; CHEBI:18019; a-Lysine; 2,6-Diaminohexanoic acid, (S)-; L-Lysin; BRN 1722531; AI3-26523; (+)-S-Lysine; 6-ammonio-L-norleucine; 12798-06-0; lysin; L-Lysine base; K3Z4F929H6; HSDB 2108; L-2,6-Diaminocaproate; Lisina; L-LYSINE, MONOACETATE; MFCD00064433; 3H-Lysine; 2,6-diaminohexanoate; EINECS 200-294-2; lysina; UNII-K3Z4F929H6; L-Lysine, labeled with tritium; Ketporofen lysine; .alpha.-Lysine; 1ozv; 1yxd; 3h-l-lysine; 6-amino-Aminutrin; NCGC00164527-01; H-Lys; (-)-lysine; 6-amino-L-Norleucine; a,e-Diaminocaproic acid; Lysine (USAN/INN); L-2,6-Diainohexanoate; LYSINE [VANDF]; LYSINE [HSDB]; LYSINE [INCI]; LYSINE [USAN]; LYSINE [INN]; L-LYSINE [FHFI]; LYSINE [WHO-DD]; (S)-a,e-Diaminocaproate; LYSINE [II]; LYSINE [MI]; LYSINE [MART.]; DSSTox_CID_3232; L-Lysine, >=97%; bmse000043; bmse000914; Epitope ID:136017; (S)-2,6-Diaminohexanoate; L-2,6-Diainohexanoic acid; CHEMBL8085; DSSTox_RID_76935; DSSTox_GSID_23232; GTPL724; (S)-2,6-diamino-Hexanoate; (S)-a,e-Diaminocaproic acid; 4-04-00-02717 (Beilstein Handbook Reference); L-Lysine, analytical standard; L-Lysine, >=98%, FG; DTXSID6023232; (S)-2,6-diamino-Hexanoic acid; L-Lysine, >=98% (TLC); BDBM217367; (2S)-2,6-Diamino-hexanoic acid; ACT02654; HY-N0469; L-H2N(CH2)4CH(NH2)COOH; ZINC1532522; Tox21_112158; Ethyl3,5-dichloro-4-propoxybenzoate; s5630; .alpha.,.epsilon.-Diaminocaproic acid; AKOS006239081; AKOS015855172; CCG-266180; CS-W019758; DB00123; CAS-56-87-1; NCGC00166296-02; 20166-34-1; AC-14492; AS-11733; TYROSINE IMPURITY B [EP IMPURITY]; (S)-.alpha.,.epsilon.-Diaminocaproic acid; L-Lysine, crystallized, >=98.0% (NT); AM20100376; L0129; L-Lysine, Vetec(TM) reagent grade, >=98%; A20652; C00047; D02304; 064L433; A904498; A919375; J-521651; (S)-2,6-Diaminocaproic acid;(S)-(+)-Lysine;Lysine; Q20816880; F0001-1472; 0013CD6B-1671-4369-B1BE-F531611E50C7
	CAS	56-87-1
	PubChem CID	5962
	ChEMBL ID	CHEMBL8085

*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:	146.19	ALogp:	-3.0
HBD:	3	HBA:	4
Rotatable Bonds:	5	Lipinski's rule of five:	Accepted
Polar Surface Area:	89.3	Aromatic Rings:	0
Heavy Atoms:	10	QED Weighted:	0.475

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-6.156	MDCK Permeability:	0.00568378
Pgp-inhibitor:	0.013	Pgp-substrate:	0.013
Human Intestinal Absorption (HIA):	0.232	20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.294	Plasma Protein Binding (PPB):	5.99%
Volume Distribution (VD):	0.703	Fu:	93.95%

ADMET: Metabolism

CYP1A2-inhibitor:	0.011	CYP1A2-substrate:	0.045
CYP2C19-inhibitor:	0.03	CYP2C19-substrate:	0.058
CYP2C9-inhibitor:	0.008	CYP2C9-substrate:	0.118
CYP2D6-inhibitor:	0.009	CYP2D6-substrate:	0.288
CYP3A4-inhibitor:	0.009	CYP3A4-substrate:	0.036

ADMET: Excretion

Clearance (CL):

6.617

Half-life (T1/2):

0.499

ADMET: Toxicity

hERG Blockers:	0.039	Human Hepatotoxicity (H-HT):	0.073
Drug-inuced Liver Injury (DILI):	0.008	AMES Toxicity:	0.262
Rat Oral Acute Toxicity:	0.185	Maximum Recommended Daily Dose:	0.014
Skin Sensitization:	0.527	Carcinogencity:	0.09
Eye Corrosion:	0.019	Eye Irritation:	0.088
Respiratory Toxicity:	0.377

*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		0.815			D0F5DO		0.500
ENC000550		0.581			D0FD0H		0.471
ENC000795		0.500			D01JIA		0.457
ENC000142		0.500			D01OPV		0.441
ENC000539		0.486			D00ENY		0.417
ENC000760		0.441			D03CHT		0.410
ENC000937		0.382			D02UDJ		0.387
ENC000306		0.333			D0P0QK		0.375
ENC001215		0.308			D0X7JR		0.366
ENC000315		0.306			D00DEF		0.362

*Note: the compound similarity was calculated by RDKIT.