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	Ethyl pyruvate
	Molecular Formula	C5H8O3
	IUPAC Name*	ethyl 2-oxopropanoate
	SMILES	CCOC(=O)C(=O)C
	InChI	InChI=1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3
	InChIKey	XXRCUYVCPSWGCC-UHFFFAOYSA-N
	Synonyms	ETHYL PYRUVATE; Ethyl 2-oxopropanoate; 617-35-6; Ethyl 2-oxopropionate; Pyruvic acid, ethyl ester; Propanoic acid, 2-oxo-, ethyl ester; PYRUVIC ACID ETHYL ESTER; Ethyl pyroracemate; Ethyl acetylformate; FEMA No. 2457; CTI-01; Ethyl alpha-ketopropionate; 2-Oxo-propionic acid ethyl ester; 2-oxopropanoic acid ethyl ester; Ethyl methylglyoxylate; NSC-48386; 2-oxopropionic acid ethyl ester; 03O98E01OB; Ethyl pyruvate (natural); CCRIS 4651; EINECS 210-511-2; NSC 48386; UNII-03O98E01OB; AI3-05636; MFCD00009123; ethyl-2-oxopropanoate; ethyl 2-oxo-propionate; Ethyl pyruvate, 98%; Ethyl pyruvate, >=97%; Ethyl pyruvate-1-[13C]; Ethyl pyruvate-2-[13C]; Ethyl pyruvate-3-[13C]; SCHEMBL25538; ETHYL PYRUVATE [FHFI]; ETHYL PYRUVATE [INCI]; ethyl 2-oxidanylidenepropanoate; CHEMBL173373; Ethyl pyruvate, >=97%, FG; DTXSID2060674; FEMA 2457; CHEBI:173421; Pyruvic acid, ethyl ester (8CI); Ethyl pyruvate, analytical standard; AMY40824; HY-Y1362; NSC48386; ZINC1679741; BBL027737; s6243; STK802375; AKOS000119054; PYRUVIC ACID ETHYL ESTER [MI]; DB05869; Ethyl pyruvate, natural, >=95%, FG; CS-0017821; FT-0625792; FT-0674254; P0891; EN300-18982; D72526; E-8500; A833398; Q15632706; F0001-1639; Z104472090; 9X7; Ethyl 2-oxopropanoate, Ethyl 2-oxopropionate, Ethyl acetylformate, Ethyl alpha-ketopropionate, Ethyl pyroracemate
	CAS	617-35-6
	PubChem CID	12041
	ChEMBL ID	CHEMBL173373

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic acids and derivat Class: Keto acids and derivative Subclass: Alpha-keto acids and deri Direct Parent: Alpha-keto acids and deri	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:	116.11	ALogp:	0.4
HBD:	0	HBA:	3
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	43.4	Aromatic Rings:	0
Heavy Atoms:	8	QED Weighted:	0.39

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.334	MDCK Permeability:	0.00006990
Pgp-inhibitor:	0.002	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.67
30% Bioavailability (F30%):	0.978

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.88	Plasma Protein Binding (PPB):	34.10%
Volume Distribution (VD):	0.333	Fu:	64.15%

ADMET: Metabolism

CYP1A2-inhibitor:	0.872	CYP1A2-substrate:	0.834
CYP2C19-inhibitor:	0.271	CYP2C19-substrate:	0.718
CYP2C9-inhibitor:	0.034	CYP2C9-substrate:	0.19
CYP2D6-inhibitor:	0.01	CYP2D6-substrate:	0.277
CYP3A4-inhibitor:	0.008	CYP3A4-substrate:	0.293

ADMET: Excretion

Clearance (CL):

7.243

Half-life (T1/2):

0.803

ADMET: Toxicity

hERG Blockers:	0.021	Human Hepatotoxicity (H-HT):	0.012
Drug-inuced Liver Injury (DILI):	0.159	AMES Toxicity:	0.139
Rat Oral Acute Toxicity:	0.017	Maximum Recommended Daily Dose:	0.01
Skin Sensitization:	0.733	Carcinogencity:	0.034
Eye Corrosion:	0.989	Eye Irritation:	0.992
Respiratory Toxicity:	0.198

*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
ENC000403		0.542			D0G4JI		0.375
ENC001556		0.536			D0F1GS		0.321
ENC000312		0.522			D0Z4NI		0.321
ENC000758		0.441			D0ZK8H		0.290
ENC000224		0.407			D02CKX		0.268
ENC001794		0.390			D0Q6DX		0.255
ENC000186		0.379			D0Y4AW		0.255
ENC000061		0.375			D06XGW		0.250
ENC000415		0.367			D0Q9HF		0.250
ENC000226		0.367			D0K3LW		0.250

*Note: the compound similarity was calculated by RDKIT.