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-2-Aminoadipic acid
	Molecular Formula	C6H11NO4
	IUPAC Name*	(2S)-2-aminohexanedioic acid
	SMILES	C(C[C@@H](C(=O)O)N)CC(=O)O
	InChI	InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1
	InChIKey	OYIFNHCXNCRBQI-BYPYZUCNSA-N
	Synonyms	L-2-Aminoadipic acid; 1118-90-7; (S)-2-aminohexanedioic acid; (2S)-2-aminohexanedioic acid; L-alpha-Aminoadipic acid; L-alpha-Aminoadipate; L-2-Aminoadipate; (S)-2-Aminoadipic acid; L-2-Aminohexanedioate; hexanedioic acid, 2-amino-, (2S)-; l-2-amino adipic acid; homoglutamic acid; 2-Aminoadipic acid, L-; h-l-2-aad-oh; Hexanedioic acid, 2-amino-, (S)-; Aminoadipate; CHEMBL88804; 88ZH74L7SR; CHEBI:37023; L-aminoadipic acid; L-Homoglutamic acid; MFCD00002636; DL-alpha-Aminoadipate; Adipic acid, 2-amino-; l-a-aminoadipic acid; L-.alpha.-Aminoadipic acid; alpha-Aminoadipate, L-; L-alpha-Aminoadipatic acid; UNII-88ZH74L7SR; a-Aminoadipate; a-Aminoadipic acid; DL-a-Aminoadipate; UN1; DL-2-Aminoadipate; h-2-aad-oh; DL-a-Aminoadipic acid; l-a-aminohexanoic acid; (S)-Aminoadipic Acid; DL-2-Aminohexanedioate; alpha-Amino-adipic acid; L-2-amino-adipic acid; ALHA-AMINOADIPATE; (S)-2-Aminoadipicacid; aminoadipic acid, l-2-; L -alpha-aminoadipic acid; (+/-)-2-Aminoadipate; L-2-Aminohexanedioic acid; (2S)-2-aminoadipic acid; L- alpha -Aminoadipic acid; l-alpha-aminohexanedioic acid; Lopac0_000091; SCHEMBL97323; (S)-2-amino-hexanedioic acid; L-.ALPHA.-AMINOADIPATE; (2S)-2-Amino-hexanedioic Acid; DTXSID801017096; HMS3260C04; ZINC1532798; Tox21_500091; BDBM50052553; AKOS015920301; CCG-204186; CS-W014381; LP00091; SDCCGSBI-0050079.P002; HEXANEDIOIC ACID, 2-AMINO-, L-; L-2-Aminoadipic acid, >=98% (TLC); NCGC00093593-01; NCGC00093593-02; NCGC00093593-03; NCGC00093593-04; NCGC00260776-01; AS-13597; EU-0100091; EN300-97272; A 7275; C00956; 118A907; SR-01000075684; J-002657; SR-01000075684-1; Q27104392; Aad; (S)-2-Aminohexanedioic acid; L-Homoglutamic acid; 9EF7020B-8995-4D0E-BE44-34D8F18766DF
	CAS	1118-90-7
	PubChem CID	92136
	ChEMBL ID	CHEMBL88804

*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:	161.16	ALogp:	-3.1
HBD:	3	HBA:	5
Rotatable Bonds:	5	Lipinski's rule of five:	Accepted
Polar Surface Area:	101.0	Aromatic Rings:	0
Heavy Atoms:	11	QED Weighted:	0.53

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-6.025	MDCK Permeability:	0.00566659
Pgp-inhibitor:	0	Pgp-substrate:	0.05
Human Intestinal Absorption (HIA):	0.09	20% Bioavailability (F20%):	0.002
30% Bioavailability (F30%):	0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.483	Plasma Protein Binding (PPB):	12.35%
Volume Distribution (VD):	0.326	Fu:	78.91%

ADMET: Metabolism

CYP1A2-inhibitor:	0.005	CYP1A2-substrate:	0.023
CYP2C19-inhibitor:	0.036	CYP2C19-substrate:	0.042
CYP2C9-inhibitor:	0.017	CYP2C9-substrate:	0.479
CYP2D6-inhibitor:	0.039	CYP2D6-substrate:	0.146
CYP3A4-inhibitor:	0.015	CYP3A4-substrate:	0.005

ADMET: Excretion

Clearance (CL):

8.53

Half-life (T1/2):

0.695

ADMET: Toxicity

hERG Blockers:	0.011	Human Hepatotoxicity (H-HT):	0.053
Drug-inuced Liver Injury (DILI):	0.013	AMES Toxicity:	0.025
Rat Oral Acute Toxicity:	0.021	Maximum Recommended Daily Dose:	0.009
Skin Sensitization:	0.134	Carcinogencity:	0.059
Eye Corrosion:	0.006	Eye Irritation:	0.111
Respiratory Toxicity:	0.081

*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
ENC000550		0.545			D00ENY		0.767
ENC000137		0.545			D01JIA		0.559
ENC000123		0.500			D0X5SI		0.514
ENC000937		0.500			D0F5DO		0.475
ENC000142		0.475			D06VNK		0.455
ENC000062		0.455			D0Z0MG		0.452
ENC000760		0.417			D0EP8X		0.438
ENC000075		0.400			D0Y7ZD		0.417
ENC000315		0.361			D01OPV		0.417
ENC005079		0.358			D02UDJ		0.406

*Note: the compound similarity was calculated by RDKIT.