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	3-Methyl-2-oxovaleric acid
	Molecular Formula	C6H10O3
	IUPAC Name*	3-methyl-2-oxopentanoic acid
	SMILES	CCC(C)C(=O)C(=O)O
	InChI	InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
	InChIKey	JVQYSWDUAOAHFM-UHFFFAOYSA-N
	Synonyms	3-Methyl-2-oxovaleric acid; 1460-34-0; 3-Methyl-2-oxopentanoic acid; alpha-Keto-beta-methylvaleric acid; ketoisoleucine; 3-Ethyl-3-methylpyruvic acid; 3-methyl-2-oxo-pentanoic acid; 2-oxo-3-methyl-n-valeric acid; 3-Methyl-2-oxovaleric; Pentanoic acid, 3-methyl-2-oxo-; 2-Oxo-3-methylpentanoic acid; 2-Oxo-3-methylvalerate; 787T50HCIV; 3-methyl-2-oxopentanoate; 2-OXO-3-METHYLVALERIC ACID; 2-oxoisoleucine; alpha-keto-beta-methyl-n-valeric acid; UNII-787T50HCIV; 39748-49-7; (1)-3-Methyl-2-oxovaleric acid; EINECS 215-955-0; EINECS 254-616-1; methyl ethyl pyruvic acid; C03465; 3-Methyl-2-oxopentanoicacid; SCHEMBL43232; 2-keto-3-methyl-valeric acid; CHEBI:35932; DTXSID50862670; DL-3-METHYL-2-OXOPENTANOATE; MFCD00002582; (+/-)-3-methyl-2-oxopentanoic acid; AKOS006220526; DL-3-METHYL-2-OXOVALERIC ACID; VALERIC ACID, 3-METHYL-2-OXO-; DL-3-ETHYL-3-METHYLPYRUVIC ACID; DL-3-METHYL-2-OXOPENTANOIC ACID; 3-METHYL-2-OXOVALERIC ACID, DL-; AS-58809; DL-3-METHYL-2-OXO PENTANOIC ACID; 3-Methyl-2-oxopentanoic acid, AldrichCPR; HY-113063; 3-METHYL-2-OXOPENTANOIC ACID [FHFI]; CS-0059473; FT-0628729; FT-0703216; K0020; .ALPHA.-OXO-.BETA.-METHYLVALERIC ACID; FEMA NO. 3870, ACID-(+/-)-; .ALPHA.-KETO-.BETA.-METHYLVALERIC ACID; F16679; 3-METHYL-2-OXOPENTANOIC ACID, (+/-)-; EN300-1852217; .ALPHA.-KETO-.BETA.-METHYL-N-VALERIC ACID; .ALPHA.-OXO-.BETA.-METHYL-N-VALERIC ACID; W-108131; Q23905808; Z1205493610
	CAS	1460-34-0
	PubChem CID	47
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic acids and derivat Class: Keto acids and derivative Subclass: Short-chain keto acids an Direct Parent: Short-chain keto acids an	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:	130.14	ALogp:	1.1
HBD:	1	HBA:	3
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	54.4	Aromatic Rings:	0
Heavy Atoms:	9	QED Weighted:	0.582

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.803	MDCK Permeability:	0.00005830
Pgp-inhibitor:	0.001	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.008	20% Bioavailability (F20%):	0.005
30% Bioavailability (F30%):	0.033

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.372	Plasma Protein Binding (PPB):	63.57%
Volume Distribution (VD):	0.21	Fu:	41.51%

ADMET: Metabolism

CYP1A2-inhibitor:	0.064	CYP1A2-substrate:	0.254
CYP2C19-inhibitor:	0.031	CYP2C19-substrate:	0.065
CYP2C9-inhibitor:	0.03	CYP2C9-substrate:	0.636
CYP2D6-inhibitor:	0.022	CYP2D6-substrate:	0.219
CYP3A4-inhibitor:	0.011	CYP3A4-substrate:	0.208

ADMET: Excretion

Clearance (CL):

4.211

Half-life (T1/2):

0.839

ADMET: Toxicity

hERG Blockers:	0.016	Human Hepatotoxicity (H-HT):	0.176
Drug-inuced Liver Injury (DILI):	0.498	AMES Toxicity:	0.015
Rat Oral Acute Toxicity:	0.082	Maximum Recommended Daily Dose:	0.007
Skin Sensitization:	0.228	Carcinogencity:	0.023
Eye Corrosion:	0.905	Eye Irritation:	0.988
Respiratory Toxicity:	0.387

*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
ENC000289		0.560			D0G4JI		0.400
ENC000061		0.400			D0A8CJ		0.343
ENC004974		0.375			D0ZK8H		0.313
ENC000141		0.375			D06XGW		0.306
ENC000771		0.375			D09PUL		0.296
ENC000149		0.346			D08QGD		0.286
ENC000351		0.345			D01FJT		0.286
ENC000780		0.343			D0I0EG		0.283
ENC004866		0.326			D06VNK		0.273
ENC005324		0.326			D00ENY		0.270

*Note: the compound similarity was calculated by RDKIT.