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-Dimethylpyridine
	Molecular Formula	C7H9N
	IUPAC Name*	2,6-dimethylpyridine
	SMILES	CC1=NC(=CC=C1)C
	InChI	InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3
	InChIKey	OISVCGZHLKNMSJ-UHFFFAOYSA-N
	Synonyms	2,6-Dimethylpyridine; 2,6-LUTIDINE; 108-48-5; Lutidine; Pyridine, 2,6-dimethyl-; 2,6-Dimethypyridine; alpha,alpha'-Lutidine; 2,6-dimethyl-pyridine; alpha,alpha'-Dimethylpyridine; HSDB 79; FEMA No. 3540; NSC 2155; 2,6-Lutidene; .alpha.,.alpha.'-Dimethylpyridine; .alpha.,.alpha.'-Lutidine; 15FQ5D0T3P; CHEBI:32548; NSC-2155; LUT; alpha,alpha'-Lutidin; EINECS 203-587-3; MFCD00006345; lutidin; UNII-15FQ5D0T3P; AI3-24282; 2,6Lutidine; 2,6 lutidine; 2-6-lutidine; 2.6-lutidine; 2,6 -lutidine; 2,6- lutidine; 2,6-dimethylpiridine; 2.6-dimethylpyridine; 2,6-dimethyl pyridin; 2,6-dimethyl pyridine; 2,6-Lutidine, 8CI; .alpha.,.alpha.'-Lutidin; SCHEMBL9611; DSSTox_CID_30109; DSSTox_GSID_51557; CHEMBL22976; 2,6-LUTIDINE [MI]; 2,6-LUTIDINE [HSDB]; DIMETHYLPYRIDINE, 2,6-; DTXSID7051557; FEMA 3540; 2,6-Dimethylpyridine, >=99%; NSC2155; 2,6-Dimethylpyridine, redistilled; ZINC967330; 2,6-Lutidine, analytical standard; Tox21_303862; 2,6-DIMETHYLPYRIDINE [FHFI]; BBL013176; STL163956; AKOS005716680; AC-5116; AM10711; 2,6-Lutidine, ReagentPlus(R), 98%; NCGC00357127-01; BP-30085; BP-31131; CAS-108-48-5; DB-013994; FT-0610735; L0067; EN300-19113; 2,6-Lutidine, purified by redistillation, >=99%; A801883; AC-907/25014177; Q209284; Q-100049; F0001-0171; Z104472820
	CAS	108-48-5
	PubChem CID	7937
	ChEMBL ID	CHEMBL22976

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Pyridines and derivatives Subclass: Methylpyridines Direct Parent: Methylpyridines	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:	107.15	ALogp:	1.7
HBD:	0	HBA:	1
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	12.9	Aromatic Rings:	1
Heavy Atoms:	8	QED Weighted:	0.495

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.529	MDCK Permeability:	0.00003650
Pgp-inhibitor:	0	Pgp-substrate:	0.005
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.004
30% Bioavailability (F30%):	0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.94	Plasma Protein Binding (PPB):	56.68%
Volume Distribution (VD):	0.818	Fu:	41.38%

ADMET: Metabolism

CYP1A2-inhibitor:	0.674	CYP1A2-substrate:	0.861
CYP2C19-inhibitor:	0.054	CYP2C19-substrate:	0.631
CYP2C9-inhibitor:	0.009	CYP2C9-substrate:	0.125
CYP2D6-inhibitor:	0.254	CYP2D6-substrate:	0.785
CYP3A4-inhibitor:	0.02	CYP3A4-substrate:	0.382

ADMET: Excretion

Clearance (CL):

6.742

Half-life (T1/2):

0.447

ADMET: Toxicity

hERG Blockers:	0.026	Human Hepatotoxicity (H-HT):	0.265
Drug-inuced Liver Injury (DILI):	0.084	AMES Toxicity:	0.078
Rat Oral Acute Toxicity:	0.91	Maximum Recommended Daily Dose:	0.023
Skin Sensitization:	0.586	Carcinogencity:	0.679
Eye Corrosion:	0.963	Eye Irritation:	0.992
Respiratory Toxicity:	0.958

*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
ENC000239		0.419			D0X0RI		0.295
ENC000364		0.394			D01PJR		0.283
ENC000179		0.375			D0U3DU		0.280
ENC001334		0.361			D07JGT		0.259
ENC000413		0.343			D0S5LH		0.256
ENC000233		0.333			D0V9YR		0.254
ENC000599		0.333			D0A3HB		0.244
ENC001344		0.325			D06GIP		0.244
ENC000368		0.324			D0X4RN		0.236
ENC000404		0.314			D06DLI		0.229

*Note: the compound similarity was calculated by RDKIT.