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 hexanoate
	Molecular Formula	C7H14O2
	IUPAC Name*	methyl hexanoate
	SMILES	CCCCCC(=O)OC
	InChI	InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3
	InChIKey	NUKZAGXMHTUAFE-UHFFFAOYSA-N
	Synonyms	METHYL HEXANOATE; Methyl caproate; 106-70-7; Hexanoic acid, methyl ester; Hexanoic Acid Methyl Ester; Methyl hexoate; Methyl n-hexanoate; Methyl capronate; Methyl hexylate; Caproic acid methyl ester; FEMA No. 2708; Methyl n-hexoate; NSC 5023; Caproic acid, methyl ester; n-Caproic acid methyl ester; Methyl ester of hexanoic acid; HEXANOIC ACID,METHYL ESTER; 246364VPJS; NSC-5023; WE(1:0/6:0); Methyl caproate (natural); EINECS 203-425-1; BRN 1744683; methylcaproate; UNII-246364VPJS; Hexanoic acid methyl; MFCD00009510; Methyl hexanoate, 99%; hexanoic acid-methyl ester; EC 203-425-1; SCHEMBL124681; METHYL CAPROATE [INCI]; METHYL HEXANOATE [FCC]; METHYL HEXANOATE [FHFI]; DTXSID0047616; CHEBI:77322; FEMA 2708; METHYL CAPROATE [USP-RS]; Methyl hexanoate, >=99%, FG; NSC5023; ZINC1680660; LMFA07010433; Methyl hexanoate, analytical standard; STL453686; AKOS000121260; Methyl hexanoate, natural, >=99%, FG; LS-13339; FT-0628711; H0111; S0304; EN300-15456; A801486; J-001632; Q3135043; 338DD8BE-299B-44EE-816C-16C9BDD20EC6; Hexanoic acid-methyl ester 1000 microg/mL in n-Hexane; Methyl hexanoate, certified reference material, TraceCERT(R); Methyl caproate, United States Pharmacopeia (USP) Reference Standard
	CAS	106-70-7
	PubChem CID	7824
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Fatty Acyls Subclass: Fatty acid esters Direct Parent: Fatty acid methyl esters	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:	130.18	ALogp:	2.5
HBD:	0	HBA:	2
Rotatable Bonds:	5	Lipinski's rule of five:	Accepted
Polar Surface Area:	26.3	Aromatic Rings:	0
Heavy Atoms:	9	QED Weighted:	0.431

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.321	MDCK Permeability:	0.00003030
Pgp-inhibitor:	0.016	Pgp-substrate:	0.019
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.038
30% Bioavailability (F30%):	0.723

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.997	Plasma Protein Binding (PPB):	53.67%
Volume Distribution (VD):	0.78	Fu:	56.38%

ADMET: Metabolism

CYP1A2-inhibitor:	0.928	CYP1A2-substrate:	0.767
CYP2C19-inhibitor:	0.426	CYP2C19-substrate:	0.823
CYP2C9-inhibitor:	0.135	CYP2C9-substrate:	0.787
CYP2D6-inhibitor:	0.015	CYP2D6-substrate:	0.223
CYP3A4-inhibitor:	0.033	CYP3A4-substrate:	0.206

ADMET: Excretion

Clearance (CL):

9.673

Half-life (T1/2):

0.85

ADMET: Toxicity

hERG Blockers:	0.029	Human Hepatotoxicity (H-HT):	0.047
Drug-inuced Liver Injury (DILI):	0.129	AMES Toxicity:	0.012
Rat Oral Acute Toxicity:	0.061	Maximum Recommended Daily Dose:	0.031
Skin Sensitization:	0.646	Carcinogencity:	0.253
Eye Corrosion:	0.962	Eye Irritation:	0.978
Respiratory Toxicity:	0.203

*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
ENC000253		0.800			D01QLH		0.394
ENC000249		0.667			D0OL6O		0.389
ENC000250		0.607			D0AY9Q		0.347
ENC001036		0.606			D09ANG		0.307
ENC000260		0.571			D0FD0H		0.297
ENC001253		0.559			D0ZI4H		0.288
ENC000228		0.556			D0Y3KG		0.282
ENC000315		0.552			D0G2KD		0.246
ENC001025		0.548			D0UE9X		0.246
ENC000254		0.548			D03XTC		0.242

*Note: the compound similarity was calculated by RDKIT.