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 trans-2-hexenoate
	Molecular Formula	C8H14O2
	IUPAC Name*	ethyl (E)-hex-2-enoate
	SMILES	CCC/C=C/C(=O)OCC
	InChI	InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h6-7H,3-5H2,1-2H3/b7-6+
	InChIKey	SJRXWMQZUAOMRJ-VOTSOKGWSA-N
	Synonyms	27829-72-7; Ethyl hex-2-enoate; Ethyl trans-2-hexenoate; Ethyl 2-hexenoate; ethyl (E)-hex-2-enoate; 2-Hexenoic acid, ethyl ester; 2-Hexenoic acid, ethyl ester, (2E)-; 1552-67-6; Ethyl (E)-2-hexenoate; Ethyl 2E-hexenoate; (2E)-2-Hexenoic Acid Ethyl Ester; FEMA No. 3675; (E)-ethyl hex-2-enoate; 2-Hexenoic acid, ethyl ester, (E)-; ethyl (2E)-hex-2-enoate; OL4EUZ6C13; Ethyl ester of 2-hexenoic acid; trans-2-Hexenoic Acid Ethyl Ester; Ethyl (E)hex-2-enoate; UNII-OL4EUZ6C13; EINECS 216-296-1; EINECS 248-681-5; Ethyl E-hex-2-enoate; AI3-33376; Ethyl(E)-hex-2-enoate; SCHEMBL755909; (E)-ETHYL 2-HEXENOATE; CHEBI:87514; DTXSID30885403; (E)-2-Hexenoic acid ethyl ester; (E)-Hex-2-enoic acid ethyl ester; ALBB-032755; CBA82972; ZINC2384556; FEMA NO. 4613, E-; LMFA07010852; MFCD00036541; AKOS015903428; CS-W018283; ETHYL TRANS-2-HEXENOATE [FHFI]; LS-13479; DB-003641; E0787; EN300-7399033; A876859; J-016890; (R)-tert-butyl 3-((S)-4-benzyl-2-oxooxazolidine-3- carbonyl)hexanoate
	CAS	27829-72-7
	PubChem CID	5364778
	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:	142.2	ALogp:	2.3
HBD:	0	HBA:	2
Rotatable Bonds:	5	Lipinski's rule of five:	Accepted
Polar Surface Area:	26.3	Aromatic Rings:	0
Heavy Atoms:	10	QED Weighted:	0.445

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.223	MDCK Permeability:	0.00004550
Pgp-inhibitor:	0	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.002
30% Bioavailability (F30%):	0.263

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.891	Plasma Protein Binding (PPB):	63.96%
Volume Distribution (VD):	0.903	Fu:	33.79%

ADMET: Metabolism

CYP1A2-inhibitor:	0.949	CYP1A2-substrate:	0.226
CYP2C19-inhibitor:	0.51	CYP2C19-substrate:	0.517
CYP2C9-inhibitor:	0.096	CYP2C9-substrate:	0.599
CYP2D6-inhibitor:	0.023	CYP2D6-substrate:	0.244
CYP3A4-inhibitor:	0.064	CYP3A4-substrate:	0.239

ADMET: Excretion

Clearance (CL):

11.909

Half-life (T1/2):

0.857

ADMET: Toxicity

hERG Blockers:	0.02	Human Hepatotoxicity (H-HT):	0.01
Drug-inuced Liver Injury (DILI):	0.044	AMES Toxicity:	0.016
Rat Oral Acute Toxicity:	0.019	Maximum Recommended Daily Dose:	0.014
Skin Sensitization:	0.899	Carcinogencity:	0.735
Eye Corrosion:	0.99	Eye Irritation:	0.991
Respiratory Toxicity:	0.093

*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
ENC000415		0.548			D0Y3KG		0.262
ENC001586		0.500			D0A7MY		0.233
ENC001463		0.459			D0G2MW		0.231
ENC000226		0.455			D02CKX		0.229
ENC001642		0.425			D0Y4AW		0.222
ENC000371		0.417			D0K3LW		0.222
ENC000224		0.406			D0Q9HF		0.209
ENC001668		0.390			D0U7BW		0.209
ENC002790		0.385			D09CIQ		0.206
ENC005738		0.366			D0ZK8H		0.205

*Note: the compound similarity was calculated by RDKIT.