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	Picolinic acid
	Molecular Formula	C6H5NO2
	IUPAC Name*	pyridine-2-carboxylic acid
	SMILES	C1=CC=NC(=C1)C(=O)O
	InChI	InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)
	InChIKey	SIOXPEMLGUPBBT-UHFFFAOYSA-N
	Synonyms	picolinic acid; 98-98-6; 2-Picolinic acid; Pyridine-2-carboxylic acid; 2-Pyridinecarboxylic acid; 2-Carboxypyridine; o-Pyridinecarboxylic acid; alpha-Picolinic acid; alpha-Pyridinecarboxylic acid; PYRIDINECARBOXYLIC ACID; Acide picolique; Pyridine-carboxylique-2; 2-pyridine carboxylic acid; MFCD00006293; NSC 171; AI3-19242; PCL 016; Pyridinecarboxylic acid-(2); QZV2W997JQ; CHEMBL72628; .alpha.-Pyridinecarboxylic acid; CHEBI:28747; NSC 21209; NSC-171; NCGC00165993-01; Nicogamol; Nikogamol; 2-pyridinecarboxylate; DSSTox_CID_11903; DSSTox_RID_78896; DSSTox_GSID_31903; Acide picolique [French]; CAS-98-98-6; SMR000814709; NSC21209; Pyridine-carboxylique-2 [French]; EINECS 202-719-7; 32075-31-3; UNII-QZV2W997JQ; BRN 0109595; picolinicacid; picolinic-acid; picolic acid; CCRIS 8307; 2-picolic acid; A-Picolinic acid; 6PC; pyridine carboxylic acid; pyridine-carboxylic acid; 2-pyridincarboxylic acid; pyridinium 2-carboxylate; a-Pyridinecarboxylic acid; 2-pyridine carboxic acid; Pyridine-A-carboxylic acid; 2-pyridine-carboxylic Acid; PICOLINIC ACID [MI]; Oprea1_485360; SCHEMBL36055; 5-22-02-00003 (Beilstein Handbook Reference); MLS001335931; MLS001335932; Picolinic acid (PCL 016); Phenyl-(2-pyridyl)acetonitrile; NSC171; DTXSID7031903; SIOXPEMLGUPBBT-UHFFFAOYSA-; ZINC39905; HMS2232K05; BCP26613; CS-D1196; HY-I0660; STR00111; Tox21_112282; Tox21_202953; BDBM50000407; s6249; STL164340; AKOS000119032; Tox21_112282_1; AB00685; AC-2105; AM81303; PS-4253; NCGC00165993-02; NCGC00260499-01; 2-Picolinic acid, ReagentPlus(R), 99%; 88161-53-9; BP-13036; BP-21456; NCI60_001382; SY001169; DB-014967; FT-0608336; P0421; EN300-18459; 2-Picolinic acid, Vetec(TM) reagent grade, 98%; Q416682; C9DF3EBC-98F0-4165-BE9A-92F8EE33CDBA; W-100058; Z57968195; F2191-0113
	CAS	98-98-6
	PubChem CID	1018
	ChEMBL ID	CHEMBL72628

*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:	123.11	ALogp:	0.8
HBD:	1	HBA:	3
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	50.2	Aromatic Rings:	1
Heavy Atoms:	9	QED Weighted:	0.61

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.938	MDCK Permeability:	0.00001960
Pgp-inhibitor:	0	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.009	20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.017

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.716	Plasma Protein Binding (PPB):	20.35%
Volume Distribution (VD):	0.342	Fu:	73.01%

ADMET: Metabolism

CYP1A2-inhibitor:	0.032	CYP1A2-substrate:	0.088
CYP2C19-inhibitor:	0.03	CYP2C19-substrate:	0.052
CYP2C9-inhibitor:	0.016	CYP2C9-substrate:	0.134
CYP2D6-inhibitor:	0.008	CYP2D6-substrate:	0.122
CYP3A4-inhibitor:	0.012	CYP3A4-substrate:	0.057

ADMET: Excretion

Clearance (CL):

1.807

Half-life (T1/2):

0.726

ADMET: Toxicity

hERG Blockers:	0.048	Human Hepatotoxicity (H-HT):	0.362
Drug-inuced Liver Injury (DILI):	0.959	AMES Toxicity:	0.018
Rat Oral Acute Toxicity:	0.558	Maximum Recommended Daily Dose:	0.008
Skin Sensitization:	0.289	Carcinogencity:	0.029
Eye Corrosion:	0.076	Eye Irritation:	0.996
Respiratory Toxicity:	0.843

*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
ENC000485		0.667			D06NVJ		0.429
ENC000585		0.488			D07HBX		0.405
ENC000013		0.429			D0F5ZM		0.340
ENC000348		0.390			D0GY5Z		0.333
ENC003520		0.367			D01ZJK		0.333
ENC000054		0.359			D0N3UL		0.319
ENC000055		0.357			D0R1CR		0.318
ENC000096		0.356			D0S1NZ		0.317
ENC000162		0.343			D09SOA		0.316
ENC000439		0.343			D0X9RY		0.316

*Note: the compound similarity was calculated by RDKIT.