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	2,6-Pyridinedicarboxylic acid
	Molecular Formula	C7H5NO4
	IUPAC Name*	pyridine-2,6-dicarboxylic acid
	SMILES	C1=CC(=NC(=C1)C(=O)O)C(=O)O
	InChI	InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
	InChIKey	WJJMNDUMQPNECX-UHFFFAOYSA-N
	Synonyms	2,6-Pyridinedicarboxylic acid; 499-83-2; PYRIDINE-2,6-DICARBOXYLIC ACID; Dipicolinic acid; 2,6-Dipicolinic acid; Dipicolinate; 2,6-Dicarboxypyridine; MFCD00006299; 2,6-pyridinedicarboxylate; UE81S5CQ0G; CHEMBL284104; CHEBI:46837; NSC-176; 2,6-Pyridinedicarboxylic acid, 99%; NSC 176; EINECS 207-894-3; UNII-UE81S5CQ0G; 2,6-pyridine dicarboxylic acid; pyridine-2; pydcH2; 4ih3; pyridine carboxylate, 6d; DSSTox_CID_2043; DSSTox_RID_76466; DSSTox_GSID_22043; Oprea1_533632; SCHEMBL34595; 2,6-DIPICLINIC ACID; MLS000080748; pyridine-2,6-dicarboxlic acid; 6-CARBOXYPICOLINIC ACID; IFLab1_001781; NSC176; Dipicolinic acid, Beauveria sp.; DTXSID7022043; BDBM26116; 2,6-DI-CARBOXY-PYRIDINE; Pyridinedicarboxylic acid-(2,6); HMS1417A21; HMS2231H20; ZINC105246; ACT07463; Tox21_301129; AC-704; BBL012080; CCG-44216; CL0252; STK092939; PYRIDINE-2,6-DICARBOXYLICACID; 2,6-DICARBOXYPYRIDINE [INCI]; AKOS000112829; AM82010; DB04267; PS-8736; NCGC00071864-02; NCGC00255028-01; CAS-499-83-2; SMR000034075; SY001460; DB-015930; A7431; CS-0016012; EU-0033484; FT-0610741; P0554; EN300-18133; Q417164; 2,6-Pyridinedicarboxylic acid-2,6-dipicolinic acid; SR-01000600024-2; W-105996; L-042,134; Z57202012; B63A70CE-B9AB-4EA2-834A-6C7634226BB0; F0451-0137; 2,6-Pyridinedicarboxylic acid, for ion chromatography, >=99.5% (T)
	CAS	499-83-2
	PubChem CID	10367
	ChEMBL ID	CHEMBL284104

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Pyridines and derivatives Subclass: Pyridinecarboxylic acids Direct Parent: Pyridinecarboxylic 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:	167.12	ALogp:	0.6
HBD:	2	HBA:	5
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	87.5	Aromatic Rings:	1
Heavy Atoms:	12	QED Weighted:	0.682

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.674	MDCK Permeability:	0.00000559
Pgp-inhibitor:	0	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.007	20% Bioavailability (F20%):	0.011
30% Bioavailability (F30%):	0.394

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.217	Plasma Protein Binding (PPB):	41.07%
Volume Distribution (VD):	0.298	Fu:	60.22%

ADMET: Metabolism

CYP1A2-inhibitor:	0.036	CYP1A2-substrate:	0.051
CYP2C19-inhibitor:	0.023	CYP2C19-substrate:	0.033
CYP2C9-inhibitor:	0.007	CYP2C9-substrate:	0.055
CYP2D6-inhibitor:	0.028	CYP2D6-substrate:	0.051
CYP3A4-inhibitor:	0.015	CYP3A4-substrate:	0.013

ADMET: Excretion

Clearance (CL):

1.326

Half-life (T1/2):

0.81

ADMET: Toxicity

hERG Blockers:	0.077	Human Hepatotoxicity (H-HT):	0.422
Drug-inuced Liver Injury (DILI):	0.922	AMES Toxicity:	0.017
Rat Oral Acute Toxicity:	0.25	Maximum Recommended Daily Dose:	0.004
Skin Sensitization:	0.163	Carcinogencity:	0.012
Eye Corrosion:	0.004	Eye Irritation:	0.99
Respiratory Toxicity:	0.929

*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
ENC000055		0.455			D07HBX		0.341
ENC000202		0.422			D0GY5Z		0.340
ENC000056		0.390			D0N3UL		0.302
ENC000684		0.373			D01WJL		0.298
ENC002433		0.356			D0C4YC		0.298
ENC000390		0.356			D06NVJ		0.295
ENC003520		0.345			D06MRT		0.290
ENC000073		0.340			D0F5ZM		0.276
ENC002111		0.321			D02AQY		0.273
ENC006051		0.313			D0S1NZ		0.271

*Note: the compound similarity was calculated by RDKIT.