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-(2-Butoxyethoxy)ethyl acetate
	Molecular Formula	C10H20O4
	IUPAC Name*	2-(2-butoxyethoxy)ethyl acetate
	SMILES	CCCCOCCOCCOC(=O)C
	InChI	InChI=1S/C10H20O4/c1-3-4-5-12-6-7-13-8-9-14-10(2)11/h3-9H2,1-2H3
	InChIKey	VXQBJTKSVGFQOL-UHFFFAOYSA-N
	Synonyms	2-(2-Butoxyethoxy)ethyl acetate; 124-17-4; Diethylene glycol monobutyl ether acetate; BUTYL CARBITOL ACETATE; Butoxyethoxyethyl acetate; Butyl diglycol acetate; Glycol ether DB aceatate; Diglycol monobutyl ether acetate; Ektasolve DB acetate; 2-(2-Butoxyethoxy)ethanol acetate; Ethanol, 2-(2-butoxyethoxy)-, acetate; Butyl diethylene glycol acetate; Butylkarbitolacetat; Diethylene glycol butyl ether acetate; Ethanol, 2-(2-butoxyethoxy)-, 1-acetate; Diethyleneglycol monobutyl ether acetate; NSC 5175; Acetic acid 2-(2-butoxyethoxy)ethyl ester; Diethylene glycol, monobutyl ether, acetate; 2-(2-Butoxyethoxy)ethylester kyseliny octove; diethyleneglycolmonobutyletheracetate; U6UTS77LXB; Diethylene glycol mono-n-butyl ether acetate; 2-(2-Butoxyethoxy) ethyl acetate; NSC-5175; NSC-6570; Diethylene glycol-monobutyl ether acetate; DSSTox_CID_7021; DSSTox_RID_78282; DSSTox_GSID_27021; WLN: 4O2O2OV1; Butylkarbitolacetat [Czech]; CAS-124-17-4; HSDB 334; EINECS 204-685-9; UNII-U6UTS77LXB; BRN 1771533; AI3-00170; DE Acetate; Butyldiglykolacetat; Sta-Way; Diethylene glycol butylether acetate; 2-(2-Butoxyethoxy)ethylester kyseliny octove [Czech]; 1-Butoxy-2-(2-acetoxyethoxy)-ethane; Glycol Ether DB Acetate; EC 204-685-9; HYKLEEN 340; SCHEMBL48354; CHEMBL1892052; DTXSID9027021; NSC5175; NSC6570; 2-(2-n-butoxyethoxy)ethyl acetate; ZINC1680748; Tox21_201957; Tox21_303055; MFCD00009458; AKOS015901615; NCGC00164259-01; NCGC00164259-02; NCGC00257140-01; NCGC00259506-01; Ethanol, 2-(2-butoxy-ethoxy)-, acetate; LS-13896; D0499; FT-0624896; 2-(2-Butoxyethoxy)ethyl acetate, >=99.2%; acetic acid 2-(2-butoxy-ethoxy)-ethyl ester; J-505564; Q11856099; DIETHYLENE GLYCOL MONOBUTYL ETHER ACETATE [HSDB]; Diethylene Glycol Monobutyl Ether Acetate (Reagent Grade); Diethylene glycol monobutyl ether acetate;Butyldiglycol acetate; Diethylene glycol monobutyl ether acetate, SAJ first grade, >=98.0%
	CAS	124-17-4
	PubChem CID	31288
	ChEMBL ID	CHEMBL1892052

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic acids and derivat Class: Carboxylic acids and deri Subclass: Carboxylic acid derivativ Direct Parent: Carboxylic acid 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:	204.26	ALogp:	1.1
HBD:	0	HBA:	4
Rotatable Bonds:	10	Lipinski's rule of five:	Accepted
Polar Surface Area:	44.8	Aromatic Rings:	0
Heavy Atoms:	14	QED Weighted:	0.425

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.261	MDCK Permeability:	0.00003820
Pgp-inhibitor:	0.001	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.001	20% Bioavailability (F20%):	0.332
30% Bioavailability (F30%):	0.068

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.52	Plasma Protein Binding (PPB):	23.31%
Volume Distribution (VD):	0.605	Fu:	72.74%

ADMET: Metabolism

CYP1A2-inhibitor:	0.076	CYP1A2-substrate:	0.188
CYP2C19-inhibitor:	0.064	CYP2C19-substrate:	0.329
CYP2C9-inhibitor:	0.028	CYP2C9-substrate:	0.041
CYP2D6-inhibitor:	0.005	CYP2D6-substrate:	0.071
CYP3A4-inhibitor:	0.015	CYP3A4-substrate:	0.22

ADMET: Excretion

Clearance (CL):

8.022

Half-life (T1/2):

0.851

ADMET: Toxicity

hERG Blockers:	0.467	Human Hepatotoxicity (H-HT):	0.019
Drug-inuced Liver Injury (DILI):	0.023	AMES Toxicity:	0.101
Rat Oral Acute Toxicity:	0.017	Maximum Recommended Daily Dose:	0.007
Skin Sensitization:	0.595	Carcinogencity:	0.314
Eye Corrosion:	0.956	Eye Irritation:	0.988
Respiratory Toxicity:	0.021

*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
ENC000264		0.769			D0AY9Q		0.286
ENC000269		0.591			D0H2SY		0.282
ENC000602		0.500			D0Q9HF		0.280
ENC000494		0.397			D09VBC		0.256
ENC000855		0.396			D0Q2ES		0.256
ENC000245		0.375			D01QLH		0.245
ENC000211		0.365			D09CGE		0.237
ENC000655		0.358			D06ORU		0.232
ENC000854		0.333			D0Q7ZG		0.228
ENC001671		0.333			D0N6CR		0.228

*Note: the compound similarity was calculated by RDKIT.