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-Acetyl-3-ethylpyrazine
	Molecular Formula	C8H10N2O
	IUPAC Name*	1-(3-ethylpyrazin-2-yl)ethanone
	SMILES	CCC1=NC=CN=C1C(=O)C
	InChI	InChI=1S/C8H10N2O/c1-3-7-8(6(2)11)10-5-4-9-7/h4-5H,3H2,1-2H3
	InChIKey	PPJSYGVFDJEMRP-UHFFFAOYSA-N
	Synonyms	2-Acetyl-3-ethylpyrazine; 32974-92-8; 1-(3-ethylpyrazin-2-yl)ethanone; 1-(3-Ethylpyrazinyl)ethan-1-one; Ethanone, 1-(3-ethylpyrazinyl)-; 2-Acetyl-3-ethyl-1,4-diazine; 2-acetyl-3-ethyl pyrazine; 1-(3-ethylpyrazin-2-yl)ethan-1-one; 1-(3-Ethylpyrazinyl)ethanone; FEMA No. 3250; Ethanone, 1-(ethylpyrazinyl)-; 3-Ethyl-2-acetylpyrazine; Ethanone, 1-(3-ethyl-2-pyrazinyl)-; 2-Ethyl-3-acetyl pyrazine; AQ03N14XTL; Pyrazine, 2-acetyl-3-ethyl; 2-ACETYL ETHYLPYRAZINE; 1-(3-Ethyl-2-pyrazinyl)ethanone; MFCD00038028; UNII-AQ03N14XTL; EINECS 251-316-2; acetyl-3-ethylpyrazine, 2-; SCHEMBL1532459; 1-(3-Ethylpyrazinyl)-Ethanone; DTXSID3067736; FEMA 3250; CHEBI:173401; ZINC1850550; 1-(3-Ethyl-2-pyrazinyl)-Ethanone; 1-(3-Ethylpyrazinyl)ethanone, 9CI; AC8556; 1-(3-Ethyl-pyrazin-2-yl)-ethanone; 2-Acetyl-3-ethylpyrazine, 98%, FG; AKOS005256376; FS-1047; HY-W039157; 2-ACETYL-3-ETHYLPYRAZINE [FHFI]; SY027477; DB-020324; CS-0096817; FT-0610950; 974A928; A821538; Q-100406; Q27274053; 1-(3-ethylpyrazin-2-yl)ethanone;2-Acetyl-3-ethylpyrazine
	CAS	32974-92-8
	PubChem CID	61918
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic oxygen compounds Class: Organooxygen compounds Subclass: Carbonyl compounds Direct Parent: Aryl alkyl ketones	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:	150.18	ALogp:	0.6
HBD:	0	HBA:	3
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	42.8	Aromatic Rings:	1
Heavy Atoms:	11	QED Weighted:	0.603

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.387	MDCK Permeability:	0.00003590
Pgp-inhibitor:	0.001	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.004
30% Bioavailability (F30%):	0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.742	Plasma Protein Binding (PPB):	29.44%
Volume Distribution (VD):	1.386	Fu:	71.89%

ADMET: Metabolism

CYP1A2-inhibitor:	0.688	CYP1A2-substrate:	0.707
CYP2C19-inhibitor:	0.079	CYP2C19-substrate:	0.698
CYP2C9-inhibitor:	0.014	CYP2C9-substrate:	0.676
CYP2D6-inhibitor:	0.005	CYP2D6-substrate:	0.466
CYP3A4-inhibitor:	0.01	CYP3A4-substrate:	0.238

ADMET: Excretion

Clearance (CL):

4.817

Half-life (T1/2):

0.446

ADMET: Toxicity

hERG Blockers:	0.011	Human Hepatotoxicity (H-HT):	0.525
Drug-inuced Liver Injury (DILI):	0.907	AMES Toxicity:	0.043
Rat Oral Acute Toxicity:	0.665	Maximum Recommended Daily Dose:	0.438
Skin Sensitization:	0.862	Carcinogencity:	0.178
Eye Corrosion:	0.162	Eye Irritation:	0.987
Respiratory Toxicity:	0.797

*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
ENC000577		0.571			D0XF8W		0.279
ENC000612		0.304			D0P0HB		0.250
ENC001141		0.300			D0L7UQ		0.212
ENC005053		0.267			D0S1NZ		0.204
ENC000599		0.238			D09DWL		0.203
ENC000640		0.227			D0Q9JT		0.200
ENC000201		0.224			D0C8EU		0.193
ENC000391		0.222			D02CKX		0.192
ENC000106		0.222			D0ZK8H		0.190
ENC000096		0.222			D0VT8P		0.190

*Note: the compound similarity was calculated by RDKIT.