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-Hydroxy-3-methylbutyric acid
	Molecular Formula	C5H10O3
	IUPAC Name*	2-hydroxy-3-methylbutanoic acid
	SMILES	CC(C)C(C(=O)O)O
	InChI	InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)
	InChIKey	NGEWQZIDQIYUNV-UHFFFAOYSA-N
	Synonyms	2-Hydroxy-3-methylbutyric acid; 2-Hydroxy-3-methylbutanoic acid; 4026-18-0; 2-Hydroxyisovaleric acid; L-Valic acid; alpha-hydroxyisovaleric acid; D-Valic acid; 2-Oxyisovaleric acid; 600-37-3; Butanoic acid, 2-hydroxy-3-methyl-; 3-Methyl-2-hydroxybutyric acid; DL-2-Hydroxyisovaleric acid; DL-2-Hydroxy-3-methylbutanoic acid; 2-Hydroxyisopentanoic acid; 02X1W97FWN; 2-Oxyisovalerate; CHEBI:60645; 2-Hydroxyisovalerate; L-alpha-Hydroxyisovaleric acid; NSC-227884; A-hydroxyisovalerate; 2-Hydroxyisopentanoate; alpha-hydroxyisovalerate; DL-a-hydroxyisovalerate; DL-2-Hydroxyisovalerate; DL-alpha-hydroxyisovalerate; 2-Hydroxy-3-methylbutyrate; 3-Methyl-2-hydroxybutyrate; DL-2-Hydroxy-3-methylbutanoate; NSC 227884; UNII-02X1W97FWN; MFCD00066442; EINECS 209-994-2; EINECS 223-697-5; (1)-2-Hydroxy-3-methylbutyric acid; NSC227884; (+/-)-2-Hydroxy-3-methylbutyric acid; A-hydroxyisovaleric acid; DL-a-hydroxyisovaleric acid; SCHEMBL43434; (RS)-2-hydroxyisovaleric acid; 2-Hydroxy-3-methylbutanoicacid; DL-alpha-hydroxyisovaleric acid; ( inverted exclamation markA)-2-Hydroxyisopentanoic Acid; CHEMBL1162479; NGEWQZIDQIYUNV-UHFFFAOYSA-; 2-Hydroxy-3-methyl butyric acid; DTXSID10863305; 3-methyl-2-oxidanyl-butanoic acid; 2-Hydroxy-3-methylbutanoic acid #; AMY22056; BCP33333; BCP33335; D-ALPHA-HYDROXYISOVALERICACID; LMFA01050478; MFCD00004242; s6098; .ALPHA.-HYDROXYISOVALERIC ACID; AKOS000278106; AKOS016182980; 2-Hydroxy-3-methylbutyric acid, 99%; AB88448; CS-W008150; HY-W008150; (+/-)-2-HYDROXYISOVALERIC ACID; DL-.ALPHA.-HYDROXYISOVALERIC ACID; AS-12349; SY041974; (+/-)-2-HYDROXYISOPENTANOIC ACID; Butanoic acid,2-hydroxy-3-methyl-,(2R)-; BUTYRIC ACID, 2-HYDROXY-3-METHYL-; DB-021168; FT-0635106; FT-0659220; FT-0691710; (+/-)-.ALPHA.-HYDROXYISOVALERIC ACID; 2-Methylpyridine-4-boronic?acid?pinacol?ester; EN300-115018; F19720; 026H180; A825017; W-106368; Q27104874; (R)-2-Hydroxyisovaleric acid;D-alpha-Hydroxyisovaleric acid
	CAS	4026-18-0
	PubChem CID	99823
	ChEMBL ID	CHEMBL1162479

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Fatty Acyls Subclass: Fatty acids and conjugate Direct Parent: Hydroxy fatty acids	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:	118.13	ALogp:	0.5
HBD:	2	HBA:	3
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	57.5	Aromatic Rings:	0
Heavy Atoms:	8	QED Weighted:	0.554

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.635	MDCK Permeability:	0.00185664
Pgp-inhibitor:	0	Pgp-substrate:	0.268
Human Intestinal Absorption (HIA):	0.009	20% Bioavailability (F20%):	0.035
30% Bioavailability (F30%):	0.02

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.522	Plasma Protein Binding (PPB):	27.42%
Volume Distribution (VD):	1.102	Fu:	74.93%

ADMET: Metabolism

CYP1A2-inhibitor:	0.02	CYP1A2-substrate:	0.413
CYP2C19-inhibitor:	0.02	CYP2C19-substrate:	0.819
CYP2C9-inhibitor:	0.005	CYP2C9-substrate:	0.113
CYP2D6-inhibitor:	0.006	CYP2D6-substrate:	0.212
CYP3A4-inhibitor:	0.005	CYP3A4-substrate:	0.138

ADMET: Excretion

Clearance (CL):

3.383

Half-life (T1/2):

0.875

ADMET: Toxicity

hERG Blockers:	0.011	Human Hepatotoxicity (H-HT):	0.193
Drug-inuced Liver Injury (DILI):	0.804	AMES Toxicity:	0.31
Rat Oral Acute Toxicity:	0.054	Maximum Recommended Daily Dose:	0.162
Skin Sensitization:	0.49	Carcinogencity:	0.225
Eye Corrosion:	0.028	Eye Irritation:	0.985
Respiratory Toxicity:	0.396

*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
ENC000149		0.524			D08QGD		0.500
ENC000037		0.524			D09PUL		0.391
ENC004134		0.444			D00ZOF		0.320
ENC001011		0.391			D00WUF		0.306
ENC000010		0.391			D08HZC		0.290
ENC000016		0.391			D02UDJ		0.286
ENC000031		0.385			D04CRL		0.286
ENC000289		0.385			D01GYK		0.265
ENC000351		0.385			D0R1QE		0.255
ENC000890		0.382			D0Y3KG		0.250

*Note: the compound similarity was calculated by RDKIT.