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	Methyl pyruvate
	Molecular Formula	C4H6O3
	IUPAC Name*	methyl 2-oxopropanoate
	SMILES	CC(=O)C(=O)OC
	InChI	InChI=1S/C4H6O3/c1-3(5)4(6)7-2/h1-2H3
	InChIKey	CWKLZLBVOJRSOM-UHFFFAOYSA-N
	Synonyms	METHYL PYRUVATE; 600-22-6; Methyl 2-oxopropanoate; Methyl 2-oxopropionate; Pyruvic acid, methyl ester; Propanoic acid, 2-oxo-, methyl ester; Pyruvic acid methyl ester; Methylglyoxylic acid methyl ester; methyl-Pyruvate; 2-oxo-propionic acid methyl ester; 3KJM65G5XL; 2-oxopropanoic acid methyl ester; CHEBI:51850; NSC-65430; UNII-3KJM65G5XL; C4H6O3; Pyruvic acid methyl; EINECS 209-987-4; MFCD00008754; Propanoic acid, 2-oxo-,methyl ester; Tiapride Intermediates; pyruvic acid methylester; METHYL ACETOFORMATE; METHYL PYRORACEMATE; Methyl 2-oxopropanoate #; DSSTox_CID_29282; DSSTox_RID_83401; DSSTox_GSID_49326; SCHEMBL27432; methyl 2-oxidanylidenepropanoate; QSPL 174; CHEMBL3185405; DTXSID9049326; 2-oxopropionic acid methyl ester; 11-DEOXYPROSTAGLANDINF2BETA; AMY40825; METHYL METHOXYCARBONYL KETONE; NSC65430; ZINC1692440; PYRORACEMIC ACID METHYL ESTER; Tox21_202853; BBL027724; NSC 65430; STL146492; AKOS005721076; CS-W013701; FS-4178; Methyl pyruvate, 90%, technical grade; PYRUVIC ACID METHYL ESTER [MI]; NCGC00260399-01; CAS-600-22-6; FT-0628339; P0580; EN300-21088; E76480; A832576; J-522635; Q27122826; F1905-6998
	CAS	600-22-6
	PubChem CID	11748
	ChEMBL ID	CHEMBL3185405

*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:	102.09	ALogp:	0.0
HBD:	0	HBA:	3
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	43.4	Aromatic Rings:	0
Heavy Atoms:	7	QED Weighted:	0.35

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.384	MDCK Permeability:	0.00008760
Pgp-inhibitor:	0.001	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.016
30% Bioavailability (F30%):	0.941

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.985	Plasma Protein Binding (PPB):	24.52%
Volume Distribution (VD):	0.388	Fu:	70.71%

ADMET: Metabolism

CYP1A2-inhibitor:	0.538	CYP1A2-substrate:	0.832
CYP2C19-inhibitor:	0.186	CYP2C19-substrate:	0.665
CYP2C9-inhibitor:	0.016	CYP2C9-substrate:	0.315
CYP2D6-inhibitor:	0.008	CYP2D6-substrate:	0.367
CYP3A4-inhibitor:	0.007	CYP3A4-substrate:	0.291

ADMET: Excretion

Clearance (CL):

6.725

Half-life (T1/2):

0.834

ADMET: Toxicity

hERG Blockers:	0.009	Human Hepatotoxicity (H-HT):	0.047
Drug-inuced Liver Injury (DILI):	0.197	AMES Toxicity:	0.325
Rat Oral Acute Toxicity:	0.033	Maximum Recommended Daily Dose:	0.017
Skin Sensitization:	0.843	Carcinogencity:	0.027
Eye Corrosion:	0.988	Eye Irritation:	0.989
Respiratory Toxicity:	0.287

*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
ENC000410		0.542			D0G4JI		0.429
ENC000061		0.429			D0Z4NI		0.360
ENC005488		0.360			D0F1GS		0.360
ENC000418		0.360			D0A7MY		0.344
ENC001036		0.353			D0OL6O		0.303
ENC000234		0.344			D04CRL		0.250
ENC001754		0.343			D0Z4UY		0.238
ENC000735		0.333			D0C1PY		0.238
ENC001253		0.314			D06XGW		0.235
ENC000382		0.308			D0ZK8H		0.233

*Note: the compound similarity was calculated by RDKIT.