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-Butoxyethyl acetate
	Molecular Formula	C8H16O3
	IUPAC Name*	2-butoxyethyl acetate
	SMILES	CCCCOCCOC(=O)C
	InChI	InChI=1S/C8H16O3/c1-3-4-5-10-6-7-11-8(2)9/h3-7H2,1-2H3
	InChIKey	NQBXSWAWVZHKBZ-UHFFFAOYSA-N
	Synonyms	2-Butoxyethyl acetate; 112-07-2; ETHYLENE GLYCOL MONOBUTYL ETHER ACETATE; Butoxyethyl acetate; Butyl glycol acetate; Butylglycol acetate; Butyl cellosolve acetate; Ethanol, 2-butoxy-, acetate; Ethylene glycol butyl ether acetate; Ektasolve EB acetate; 2-Butoxyethanol acetate; Butylcelosolvacetat; 1-Acetoxy-2-butoxyethane; Glycol monobutyl ether acetate; Acetic acid, 2-butoxyethyl ester; 2-Butoxyethylacetate; Ethanol, 2-butoxy-, 1-acetate; 2-Butoxyethylester kyseliny octove; WK5367RE39; DSSTox_CID_6904; DSSTox_RID_78245; DSSTox_GSID_26904; 2-Butoxyethyl acetate, 99%; EGBEA; n-Butoxyethanol acetate; Butylcelosolvacetat [Czech]; CAS-112-07-2; Butoxyethanol acetate; HSDB 435; Butylcellosolve acetate; 2-n-butoxyethyl acetate; EINECS 203-933-3; BRN 1756960; UNII-WK5367RE39; 2-Butoxyethylester kyseliny octove [Czech]; Acetic Acid 2-Butoxyethyl Ester; Ethylene glycol mono-n-butyl ether acetate; Acetic acid 2-butoxyethyl; n-Butyl cellosolve acetate; EC 203-933-3; SCHEMBL22372; CHEMBL2141776; DTXSID1026904; BUTOXYETHYL ACETATE [INCI]; ZINC2041057; Tox21_201583; Tox21_303230; MFCD00009457; AKOS015901539; NCGC00163968-01; NCGC00163968-02; NCGC00257034-01; NCGC00259132-01; AS-75503; B0700; FT-0626329; Q122791; J-508566; ETHYLENE GLYCOL MONOBUTYL ETHER ACETATE [HSDB]; Ethylene Glycol Monobutyl Ether Acetate Reagent Grade
	CAS	112-07-2
	PubChem CID	8160
	ChEMBL ID	CHEMBL2141776

*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:	160.21	ALogp:	1.2
HBD:	0	HBA:	3
Rotatable Bonds:	7	Lipinski's rule of five:	Accepted
Polar Surface Area:	35.5	Aromatic Rings:	0
Heavy Atoms:	11	QED Weighted:	0.439

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.207	MDCK Permeability:	0.00004380
Pgp-inhibitor:	0.001	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.002	20% Bioavailability (F20%):	0.176
30% Bioavailability (F30%):	0.028

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.938	Plasma Protein Binding (PPB):	29.06%
Volume Distribution (VD):	0.736	Fu:	77.45%

ADMET: Metabolism

CYP1A2-inhibitor:	0.376	CYP1A2-substrate:	0.205
CYP2C19-inhibitor:	0.113	CYP2C19-substrate:	0.543
CYP2C9-inhibitor:	0.037	CYP2C9-substrate:	0.074
CYP2D6-inhibitor:	0.008	CYP2D6-substrate:	0.114
CYP3A4-inhibitor:	0.017	CYP3A4-substrate:	0.231

ADMET: Excretion

Clearance (CL):

8.261

Half-life (T1/2):

0.857

ADMET: Toxicity

hERG Blockers:	0.125	Human Hepatotoxicity (H-HT):	0.019
Drug-inuced Liver Injury (DILI):	0.045	AMES Toxicity:	0.045
Rat Oral Acute Toxicity:	0.021	Maximum Recommended Daily Dose:	0.01
Skin Sensitization:	0.531	Carcinogencity:	0.279
Eye Corrosion:	0.972	Eye Irritation:	0.99
Respiratory Toxicity:	0.032

*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
ENC000605		0.769			D0Q9HF		0.341
ENC000602		0.645			D01QLH		0.300
ENC000269		0.488			D0AY9Q		0.286
ENC000245		0.462			D0H2SY		0.282
ENC000211		0.442			D09VBC		0.269
ENC000855		0.415			D08HQK		0.258
ENC000494		0.412			D0Y4AW		0.255
ENC000776		0.405			D02HXS		0.250
ENC000188		0.400			D0ZK8H		0.250
ENC000371		0.385			D0Y3KG		0.244

*Note: the compound similarity was calculated by RDKIT.