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 decanoate
	Molecular Formula	C11H22O2
	IUPAC Name*	methyl decanoate
	SMILES	CCCCCCCCCC(=O)OC
	InChI	InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-10H2,1-2H3
	InChIKey	YRHYCMZPEVDGFQ-UHFFFAOYSA-N
	Synonyms	METHYL DECANOATE; 110-42-9; Methyl caprate; Decanoic acid, methyl ester; Methyl caprinate; Capric acid methyl ester; Methyl n-caprate; Methyl-n-caprate; Methyl n-decanoate; Uniphat A30; Metholene 2095; Decanoic acid methyl ester; decanoic acid-methyl ester; n-Capric acid methyl ester; U9L2W51J0B; DECANOIC ACID,METHYL ESTER; NSC-3713; DSSTox_CID_6842; WE(1:0/10:0); DSSTox_RID_78226; DSSTox_GSID_26842; Methyl decanoate (natural); CAS-110-42-9; CCRIS 673; HSDB 5399; NSC 3713; EINECS 203-766-6; BRN 1759170; UNII-U9L2W51J0B; AI3-26168; Decanoic acid methyl; Methyl decanoate, 99%; EC 203-766-6; CAPRIC ACID METHYLESTER; SCHEMBL122955; METHYL DECANOATE [HSDB]; CHEMBL2137647; DTXSID4026842; METHYL CAPRATE [USP-RS]; Methyl decanoate, >=99%, FG; NSC3713; CHEBI:143577; ZINC1672809; Tox21_201757; Tox21_303060; LMFA07010454; Methyl decanoate, analytical standard; MFCD00009580; AKOS009157090; CS-W016888; NCGC00163977-01; NCGC00163977-02; NCGC00256929-01; NCGC00259306-01; BS-14441; Decanoic acid, methyl ester (FAME MIX); DB-003720; D0023; FT-0628710; A802189; J-002422; Q22808395; BB30D0E8-DD7E-4A77-9781-4C29389B3F24; Methyl caprate, United States Pharmacopeia (USP) Reference Standard
	CAS	110-42-9
	PubChem CID	8050
	ChEMBL ID	CHEMBL2137647

*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:	186.29	ALogp:	4.7
HBD:	0	HBA:	2
Rotatable Bonds:	9	Lipinski's rule of five:	Accepted
Polar Surface Area:	26.3	Aromatic Rings:	0
Heavy Atoms:	13	QED Weighted:	0.422

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.497	MDCK Permeability:	0.00002330
Pgp-inhibitor:	0.592	Pgp-substrate:	0.005
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.975
30% Bioavailability (F30%):	0.971

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.985	Plasma Protein Binding (PPB):	91.74%
Volume Distribution (VD):	0.587	Fu:	8.54%

ADMET: Metabolism

CYP1A2-inhibitor:	0.972	CYP1A2-substrate:	0.684
CYP2C19-inhibitor:	0.709	CYP2C19-substrate:	0.602
CYP2C9-inhibitor:	0.516	CYP2C9-substrate:	0.898
CYP2D6-inhibitor:	0.026	CYP2D6-substrate:	0.126
CYP3A4-inhibitor:	0.182	CYP3A4-substrate:	0.134

ADMET: Excretion

Clearance (CL):

7.809

Half-life (T1/2):

0.71

ADMET: Toxicity

hERG Blockers:	0.076	Human Hepatotoxicity (H-HT):	0.031
Drug-inuced Liver Injury (DILI):	0.185	AMES Toxicity:	0.007
Rat Oral Acute Toxicity:	0.043	Maximum Recommended Daily Dose:	0.024
Skin Sensitization:	0.926	Carcinogencity:	0.204
Eye Corrosion:	0.959	Eye Irritation:	0.978
Respiratory Toxicity:	0.698

*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
ENC000260		0.857			D0Z5BC		0.469
ENC000253		0.833			D05ATI		0.431
ENC000495		0.800			D0G2KD		0.420
ENC000604		0.750			D0AY9Q		0.418
ENC000248		0.744			D03ZJE		0.418
ENC000265		0.725			D07ILQ		0.412
ENC001274		0.711			D09ANG		0.410
ENC000560		0.706			D0XN8C		0.397
ENC000259		0.705			D0E4WR		0.392
ENC000722		0.683			D0Z5SM		0.385

*Note: the compound similarity was calculated by RDKIT.