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	Ethyl butyrate
	Molecular Formula	C6H12O2
	IUPAC Name*	ethyl butanoate
	SMILES	CCCC(=O)OCC
	InChI	InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3
	InChIKey	OBNCKNCVKJNDBV-UHFFFAOYSA-N
	Synonyms	ETHYL BUTYRATE; Ethyl butanoate; 105-54-4; Butyric acid ethyl ester; Ethyl n-butyrate; Butanoic acid, ethyl ester; Ethyl n-butanoate; Butyric ester; Butyric ether; Butanoic acid ethyl ester; Butyric acid, ethyl ester; FEMA No. 2427; n-Butyric acid ethyl ester; Ethyl 1-butyrate; NSC 8857; Ethyl ester of butanoic acid; UFD2LZ005D; CHEBI:88764; NSC-8857; FEMA Number 2427; Ethyl butyrate (natural); CCRIS 6554; HSDB 406; EINECS 203-306-4; MFCD00009394; UN1180; UNII-UFD2LZ005D; BRN 0506331; AI3-18427; Butyric acid ethyl; Nat. Ethyl Butyrate; UN 1180; Ethyl Butyrate Natural; Ethyl butyrate, 99%; Butyric acid-ethyl ester; SCHEMBL6115; DSSTox_CID_20111; DSSTox_RID_79440; ETHYL BUTYRATE [MI]; DSSTox_GSID_40111; ETHYL BUTYRATE [FCC]; 4-02-00-00787 (Beilstein Handbook Reference); WLN: 3VO2; CHEMBL44800; ETHYL BUTYRATE [FHFI]; DTXSID6040111; ETHYL N-BUTYRATE [HSDB]; FEMA 2427; NSC8857; ZINC404390; Ethyl butyrate, analytical standard; Tox21_300065; LMFA07010874; Ethyl butyrate, >=98%, FCC, FG; AKOS008948342; NCGC00247893-01; NCGC00253968-01; CAS-105-54-4; B0759; Ethyl butyrate, natural, >=98%, FCC, FG; FT-0623347; EN300-54773; Ethyl butyrate [UN1180] [Flammable liquid]; Q412270; J-001444; F0001-0107
	CAS	105-54-4
	PubChem CID	7762
	ChEMBL ID	CHEMBL44800

*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 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:	116.16	ALogp:	1.3
HBD:	0	HBA:	2
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	26.3	Aromatic Rings:	0
Heavy Atoms:	8	QED Weighted:	0.526

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.208	MDCK Permeability:	0.00003860
Pgp-inhibitor:	0.025	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.002	20% Bioavailability (F20%):	0.013
30% Bioavailability (F30%):	0.763

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.992	Plasma Protein Binding (PPB):	52.19%
Volume Distribution (VD):	0.658	Fu:	60.58%

ADMET: Metabolism

CYP1A2-inhibitor:	0.95	CYP1A2-substrate:	0.701
CYP2C19-inhibitor:	0.497	CYP2C19-substrate:	0.787
CYP2C9-inhibitor:	0.11	CYP2C9-substrate:	0.643
CYP2D6-inhibitor:	0.021	CYP2D6-substrate:	0.296
CYP3A4-inhibitor:	0.02	CYP3A4-substrate:	0.253

ADMET: Excretion

Clearance (CL):

10.167

Half-life (T1/2):

0.86

ADMET: Toxicity

hERG Blockers:	0.03	Human Hepatotoxicity (H-HT):	0.023
Drug-inuced Liver Injury (DILI):	0.163	AMES Toxicity:	0.013
Rat Oral Acute Toxicity:	0.048	Maximum Recommended Daily Dose:	0.016
Skin Sensitization:	0.596	Carcinogencity:	0.178
Eye Corrosion:	0.979	Eye Irritation:	0.988
Respiratory Toxicity:	0.071

*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
ENC000371		0.731			D0Y3KG		0.306
ENC000224		0.625			D0K3LW		0.291
ENC000245		0.600			D0AY9Q		0.286
ENC001045		0.516			D0OL6O		0.270
ENC000231		0.515			D02CKX		0.262
ENC000758		0.515			D0G2KD		0.258
ENC001015		0.515			D0G2MW		0.250
ENC000241		0.467			D0Y4AW		0.250
ENC000248		0.463			D0Q9HF		0.243
ENC001698		0.455			D0U7BW		0.243

*Note: the compound similarity was calculated by RDKIT.