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	Butyl butyrate
	Molecular Formula	C8H16O2
	IUPAC Name*	butyl butanoate
	SMILES	CCCCOC(=O)CCC
	InChI	InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3
	InChIKey	XUPYJHCZDLZNFP-UHFFFAOYSA-N
	Synonyms	Butyl butyrate; 109-21-7; Butyl butanoate; n-Butyl butyrate; Butanoic acid, butyl ester; n-Butyl butanoate; Butyric Acid Butyl Ester; 1-Butyl butyrate; Butyl butylate; N-BUTYL N-BUTYRATE; Butyric acid, butyl ester; Butyl n-butyrate; Butylbutyrate; n-Butyl n-butanoate; FEMA No. 2186; butryl butyrate; NSC 8458; Butyric acid n-butyl ester; Butyl ester of butanoic acid; n-Butyric acid n-butyl ester; 1BHV00T1M4; NSC-8458; WE(4:0/4:0); Butyl butyrate (natural); CCRIS 6551; butanoic acid butyl ester; n-BUTYL-n-BUTYRATE; EINECS 203-656-8; BRN 1747101; UNII-1BHV00T1M4; AI3-06125; Butyric acid butyl; Butyl Butyrate Natural; Butyl butyrate, 98%; N-BUTYL-BUTYRATE; n-butyric n-butyl ester; Butyric acid-butyl ester; BUTYL BUTYRATE [FCC]; 4-02-00-00789 (Beilstein Handbook Reference); WLN: 4OV3; BUTYL BUTYRATE [FHFI]; SCHEMBL113994; DTXSID7041702; CHEBI:87429; FEMA 2186; N-BUTYL N-BUTYRATE [MI]; NSC8458; Butyl butyrate, analytical standard; ZINC1586750; LMFA07010418; MFCD00009450; Butyl butyrate, >=98%, FCC, FG; AKOS009165857; LS-13508; DB-003606; B0757; Butyl butyrate, natural, >=98%, FCC, FG; FT-0654703; EN300-52980; A801979; J-002246; J-519960; Q2212471
	CAS	109-21-7
	PubChem CID	7983
	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 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:	144.21	ALogp:	2.2
HBD:	0	HBA:	2
Rotatable Bonds:	6	Lipinski's rule of five:	Accepted
Polar Surface Area:	26.3	Aromatic Rings:	0
Heavy Atoms:	10	QED Weighted:	0.438

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.303	MDCK Permeability:	0.00003230
Pgp-inhibitor:	0.06	Pgp-substrate:	0.007
Human Intestinal Absorption (HIA):	0.002	20% Bioavailability (F20%):	0.349
30% Bioavailability (F30%):	0.816

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.969	Plasma Protein Binding (PPB):	75.59%
Volume Distribution (VD):	0.568	Fu:	36.60%

ADMET: Metabolism

CYP1A2-inhibitor:	0.978	CYP1A2-substrate:	0.677
CYP2C19-inhibitor:	0.704	CYP2C19-substrate:	0.676
CYP2C9-inhibitor:	0.322	CYP2C9-substrate:	0.726
CYP2D6-inhibitor:	0.03	CYP2D6-substrate:	0.203
CYP3A4-inhibitor:	0.049	CYP3A4-substrate:	0.2

ADMET: Excretion

Clearance (CL):

11.991

Half-life (T1/2):

0.836

ADMET: Toxicity

hERG Blockers:	0.072	Human Hepatotoxicity (H-HT):	0.022
Drug-inuced Liver Injury (DILI):	0.114	AMES Toxicity:	0.007
Rat Oral Acute Toxicity:	0.075	Maximum Recommended Daily Dose:	0.016
Skin Sensitization:	0.77	Carcinogencity:	0.24
Eye Corrosion:	0.979	Eye Irritation:	0.986
Respiratory Toxicity:	0.136

*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
ENC000655		0.667			D0AY9Q		0.438
ENC000226		0.600			D0Y3KG		0.325
ENC000371		0.594			D01QLH		0.324
ENC000231		0.556			D06ORU		0.290
ENC000718		0.553			D0H2SY		0.275
ENC000602		0.548			D0Q7ZQ		0.274
ENC000742		0.533			D08HQK		0.270
ENC000773		0.500			D02HXS		0.263
ENC000738		0.500			D0NU2H		0.250
ENC000645		0.476			D0Y4AW		0.245

*Note: the compound similarity was calculated by RDKIT.