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	Phenethyl cinnamate
	Molecular Formula	C17H16O2
	IUPAC Name*	2-phenylethyl (E)-3-phenylprop-2-enoate
	SMILES	C1=CC=C(C=C1)CCOC(=O)/C=C/C2=CC=CC=C2
	InChI	InChI=1S/C17H16O2/c18-17(12-11-15-7-3-1-4-8-15)19-14-13-16-9-5-2-6-10-16/h1-12H,13-14H2/b12-11+
	InChIKey	MJQVZIANGRDJBT-VAWYXSNFSA-N
	Synonyms	Phenethyl cinnamate; 103-53-7; Phenylethyl cinnamate; Benzylcarbinyl cinnamate; 2-Phenylethyl cinnamate; 63238-64-2; CINNAMIC ACID, PHENETHYL ESTER; 2-Phenylethyl 3-phenylprop-2-enoate; beta-Phenylethyl cinnamate; 2-Propenoic acid, 3-phenyl-, 2-phenylethyl ester; FEMA No. 2863; Phenethyl trans-cinnamate; trans-Phenethyl cinnamate; 2-Phenylethyl 3-phenylpropenoate; 2-phenylethyl 3-phenyl-2-propenoate; .beta.-Phenylethyl cinnamate; NSC 16962; phenyl ethyl cinnamate; 2-phenylethyl (E)-3-phenylprop-2-enoate; (E)-Phenethyl cinnamate; .beta.-Phenethyl cinnamate; Phenethyl cinnamate [FHFI]; EY056ZZ9MG; Phenyl ethyl cinnamate [FCC]; CHEMBL493921; (E)-Phenethyl 3-phenylacrylate; Cinnamic acid, phenylethyl ester; NSC-16962; 2-Phenylethyl (E)-3-phenylpropenoate; 2-phenylethyl (2E)-3-phenylprop-2-enoate; (E)-2-Propenoic acid, 3-phenyl-, 2-phenylethyl ester; Benzylcarbinyl 3-phenylpropenoate; beta-Phenethyl beta-phenylacrylate; Cinnamic Acid Phenethyl Ester; EINECS 203-120-3; UNII-EY056ZZ9MG; Cinnamic Acid 2-Phenylethyl Ester; AI3-01026; Phenethyl cnnamate; phenethyl (E)-3-phenylprop-2-enoate; beta -phenethyl cinnamate; beta -phenylethyl cinnamate; WLN: R2OV1U1R; 2-Phenylethyl (E)-cinnamate; B-PHENYLETHYL CINNAMATE; (E-)-Phenethyl3-phenylacrylate; beta-Phenethyl betaphenylacrylate; FEMA 2863; (E-)-Phenethyl 3-phenylacrylate; CHEBI:174332; Phenethyl cinnamate, >=96%, FG; NSC16962; ZINC1747873; BDBM50362834; MFCD00022050; 3-Phenylpropenoic acid phenethyl ester; AKOS003447097; CS-W010200; BS-14203; BS-45237; 2-Phenylethyl (2E)-3-phenyl-2-propenoate; trans-3-phenyl-acrylic acid phenethyl ester; .BETA.-PHENETHYL .BETA.PHENYLACRYLATE; D71191; 103P537; A800759; J-523925; Q27277427
	CAS	103-53-7
	PubChem CID	5369459
	ChEMBL ID	CHEMBL493921

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Cinnamic acids and deriva Subclass: Cinnamic acid esters Direct Parent: Cinnamic 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:	252.31	ALogp:	4.6
HBD:	0	HBA:	2
Rotatable Bonds:	6	Lipinski's rule of five:	Accepted
Polar Surface Area:	26.3	Aromatic Rings:	2
Heavy Atoms:	19	QED Weighted:	0.588

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.607	MDCK Permeability:	0.00002070
Pgp-inhibitor:	0.062	Pgp-substrate:	0.003
Human Intestinal Absorption (HIA):	0.018	20% Bioavailability (F20%):	0.945
30% Bioavailability (F30%):	0.961

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.699	Plasma Protein Binding (PPB):	97.43%
Volume Distribution (VD):	0.642	Fu:	1.89%

ADMET: Metabolism

CYP1A2-inhibitor:	0.993	CYP1A2-substrate:	0.132
CYP2C19-inhibitor:	0.976	CYP2C19-substrate:	0.064
CYP2C9-inhibitor:	0.93	CYP2C9-substrate:	0.911
CYP2D6-inhibitor:	0.522	CYP2D6-substrate:	0.332
CYP3A4-inhibitor:	0.607	CYP3A4-substrate:	0.286

ADMET: Excretion

Clearance (CL):

10.436

Half-life (T1/2):

0.398

ADMET: Toxicity

hERG Blockers:	0.094	Human Hepatotoxicity (H-HT):	0.029
Drug-inuced Liver Injury (DILI):	0.155	AMES Toxicity:	0.335
Rat Oral Acute Toxicity:	0.006	Maximum Recommended Daily Dose:	0.056
Skin Sensitization:	0.959	Carcinogencity:	0.645
Eye Corrosion:	0.436	Eye Irritation:	0.989
Respiratory Toxicity:	0.061

*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
ENC001523		0.817			D0G1VX		0.561
ENC000302		0.588			D0T5UL		0.440
ENC000077		0.561			D01ZJK		0.426
ENC001428		0.544			D00HPK		0.424
ENC003208		0.532			D04DXN		0.421
ENC001449		0.480			D0E1WI		0.418
ENC000216		0.475			D0D4PB		0.416
ENC003616		0.471			D03HCZ		0.411
ENC000093		0.470			D07HQC		0.410
ENC000597		0.453			D0J5RN		0.410

*Note: the compound similarity was calculated by RDKIT.