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-Methylbutanoic acid
	Molecular Formula	C5H10O2
	IUPAC Name*	2-methylbutanoic acid
	SMILES	CCC(C)C(=O)O
	InChI	InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)
	InChIKey	WLAMNBDJUVNPJU-UHFFFAOYSA-N
	Synonyms	2-Methylbutanoic acid; 2-METHYLBUTYRIC ACID; 116-53-0; DL-2-Methylbutyric acid; Butanoic acid, 2-methyl-; Ethylmethylacetic acid; Methylbutyric acid; Methylethylacetic acid; 2-Methyl butyric acid; 2-Methybutyric acid; Active valeric acid; 600-07-7; Butyric acid, 2-methyl-; Carbomer 934; alpha-Methylbutyric acid; (+/-)-2-Methylbutyric acid; 2-methyl-butanoic acid; FEMA No. 2695; Butanoic acid, methyl-; alpha-methyl butyric Acid; NSC 7304; 2-methyl-butyric acid; PX7ZNN5GXK; .alpha.-Methylbutyric acid; 9007-16-3; CHEBI:37070; NSC-7304; DSSTox_CID_1621; DSSTox_RID_76241; DSSTox_GSID_21621; Valeric acid, active; Methylbutyricacid; 2-Methylbutyric acid (VAN); CAS-116-53-0; Carbopol 934; Carbopol 974P; 2-Methylbutyric acid (natrual); (+)-2-methylbutanoic acid; UNII-PX7ZNN5GXK; EINECS 204-145-2; EINECS 209-982-7; (1)-2-Methylbutyric acid; BRN 1098537; AI3-24202; MFCD09029093; Ethylmethylacetate; 2-Ethylpropionate; 2-Methyl Butyrate; 2-METHYLBUTANOIC ACID (DL); Methyl butyric acid; 2-Methylbutanoicacid; MFCD00002669; DL-2-Methylbutyrate; 2-Ethylpropionic acid; D-2-Methyl Butyrate; D-2-Methylbutyricacid; DL-2-Methy Butyrate; DL-2-Methylbutyricacid; ethyl methyl acetic acid; butane-2-carboxylic acid; rac-2-methylbutanoic acid; D-2-Methyl Butyric acid; DL-2-Methy Butyric acid; 2-METHYLBUTYRICACID; (+/-)-2-Methylbutyrate; EC 204-145-2; SCHEMBL49960; 2-Methyl-Butyric Acid Anion; 2-Methylbutyric acid, 98%; Nat. 2-Methyl Butyric Acid; (RS)-2-methyl-butyric acid; 4-02-00-00889 (Beilstein Handbook Reference); MLS001055480; Carbomer 934 [USAN:NF]; CHEMBL1160012; DTXSID5021621; NSC7304; (.+/-.)-2-Methylbutanoic acid; HMS2270O06; 2-METHYLBUTYRIC ACID, DL-; 2-METHYLBUTYRIC ACID [FCC]; 2-METHYLBUTYRIC ACID [FHFI]; NATURAL 2-METHYLBUTYRIC ACID; Tox21_201807; Tox21_303584; LMFA01020072; 2-Methylbutyric acid, >=98%, FG; Butanoic acid, 2-methyl-, (+ -); DL-.ALPHA.-METHYLBUTYRIC ACID; AKOS000121120; AKOS016843247; CS-W001942; SB47880; NCGC00090971-01; NCGC00090971-02; NCGC00257513-01; NCGC00259356-01; 2-Methylbutyric acid, analytical standard; AM802977; SMR000112113; SY115833; DB-003300; FT-0604458; FT-0605255; FT-0608333; FT-0671578; FT-0671579; M0181; EN300-27063; C18319; Q209433; (+/-)-2-Methylbutyric acid natural, >=98%, FG; J-509893; (+/-)-2-Methylbutyric acid, natural, >=98%, FG; F0001-0289; Z237374874
	CAS	116-53-0
	PubChem CID	8314
	ChEMBL ID	CHEMBL1160012

*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: Methyl-branched fatty aci	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:	102.13	ALogp:	1.2
HBD:	1	HBA:	2
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	37.3	Aromatic Rings:	0
Heavy Atoms:	7	QED Weighted:	0.574

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.65	MDCK Permeability:	0.00009950
Pgp-inhibitor:	0	Pgp-substrate:	0.007
Human Intestinal Absorption (HIA):	0.007	20% Bioavailability (F20%):	0.001
30% Bioavailability (F30%):	0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.971	Plasma Protein Binding (PPB):	43.15%
Volume Distribution (VD):	0.37	Fu:	52.39%

ADMET: Metabolism

CYP1A2-inhibitor:	0.026	CYP1A2-substrate:	0.33
CYP2C19-inhibitor:	0.028	CYP2C19-substrate:	0.278
CYP2C9-inhibitor:	0.006	CYP2C9-substrate:	0.814
CYP2D6-inhibitor:	0.013	CYP2D6-substrate:	0.19
CYP3A4-inhibitor:	0.01	CYP3A4-substrate:	0.069

ADMET: Excretion

Clearance (CL):

6.575

Half-life (T1/2):

0.81

ADMET: Toxicity

hERG Blockers:	0.008	Human Hepatotoxicity (H-HT):	0.101
Drug-inuced Liver Injury (DILI):	0.056	AMES Toxicity:	0.006
Rat Oral Acute Toxicity:	0.199	Maximum Recommended Daily Dose:	0.01
Skin Sensitization:	0.179	Carcinogencity:	0.047
Eye Corrosion:	0.985	Eye Irritation:	0.994
Respiratory Toxicity:	0.199

*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
ENC000001		0.560			D09PUL		0.429
ENC000149		0.500			D08QGD		0.409
ENC000141		0.500			D0ZK8H		0.370
ENC000771		0.444			D0Y3KG		0.344
ENC000037		0.429			D04CRL		0.316
ENC000351		0.417			D08HZC		0.310
ENC000780		0.400			D02UDJ		0.308
ENC000058		0.400			D0P0QK		0.296
ENC000306		0.387			D00ZOF		0.292
ENC000824		0.385			D01OPV		0.290

*Note: the compound similarity was calculated by RDKIT.