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 p-methoxycinnamate
	Molecular Formula	C12H14O3
	IUPAC Name*	ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate
	SMILES	CCOC(=O)/C=C/C1=CC=C(C=C1)OC
	InChI	InChI=1S/C12H14O3/c1-3-15-12(13)9-6-10-4-7-11(14-2)8-5-10/h4-9H,3H2,1-2H3/b9-6+
	InChIKey	DHNGCHLFKUPGPX-RMKNXTFCSA-N
	Synonyms	24393-56-4; Ethyl 4-Methoxycinnamate; Ethyl p-methoxycinnamate; 4-Methoxycinnamic Acid Ethyl Ester; 1929-30-2; (E)-Ethyl 3-(4-methoxyphenyl)acrylate; Ethyl 3-(4-methoxyphenyl)acrylate; Ethyl methoxycinnamate; Ethyl trans-p-methoxycinnamate; Solaboost SPF; ethyl trans-4-methoxycinnamate; Uvsob B; Ethyl (E)-4-methoxycinnamate; 4-Methoxy Ethyl Cinnamate; ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate; ethyl (2E)-3-(4-methoxyphenyl)prop-2-enoate; Ethyl (E)-p-methoxycinnamate; Ethyl 3-(4-methoxyphenyl)-2-propenoate; Ethyl (E)-3-(4-methoxyphenyl)-2-propenoate; Methyl-p-coumaric acid, ethyl ester; 3-(4-Methoxyphenyl)-2-propenoic acid, ethyl ester; 2-Propenoic acid, 3-(4-methoxyphenyl)-, ethyl ester; SD418S06XD; Ethyl (E)-3-(p-methoxyphenyl)-2-propenoate; 3-(Methoxyphenyl)-2-propenoic acid, ethyl ester; NSC636698; (2E)-3-(4-Methoxyphenyl)-2-propenoic acid ethyl ester; 2-Propenoic acid, 3-(4-methoxyphenyl)-, ethyl ester, (E)-; 2-Propenoic acid, 3-(4-methoxyphenyl)-, ethyl ester, (2E)-; ethyl (E)-3-(4-methoxyphenyl)acrylate; ETHYLP-METHOXYCINNAMATE; UNII-SD418S06XD; MFCD00026906; p-Methoxycinnamic acid ethyl ester; EINECS 217-679-6; EPMC; Ethyl4-methoxycinnamate; AI3-05527; ethyl para-methoxycinnamate; p-Methoxyl methyl cinnamate; SCHEMBL15190; (e)-ethyl-p-methoxycinnamate; CHEMBL95956; SCHEMBL1056347; Ethyl 4-methoxy-trans-cinnamate; Ethyl3-(4-methoxyphenyl)acrylate; DTXSID401308962; HMS3886P22; ZINC899863; ACT02259; BDBM50486903; ETHYL METHOXYCINNAMATE [INCI]; NSC 26462; NSC 44831; s9350; AKOS005070817; CCG-266623; NSC-636698; (E)-4-Methoxycinnamic acid ethyl ester; 4-Methoxybenzeneacrylic acid ethyl ester; trans-4-Methoxycinnamic acid ethyl ester; AC-29413; 3-(4-Methoxyphenyl)acrylic Acid Ethyl Ester; M1204; 3-(4-methoxy-phenyl)-acrylic acid ethyl ester; Ethyl (2E)-3-(4-methoxyphenyl)-2-propenoate; EN300-1453807; 6Z-0282; 880M645; A877939; A880299; Ethyl trans-4-methoxycinnamate, analytical standard; J-502027; Q-100958; Q27289147; Z53833826; (E)-3-(4-Methoxyphenyl)-2-propenoic acid ethyl ester
	CAS	24393-56-4
	PubChem CID	5281783
	ChEMBL ID	CHEMBL95956

*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:	206.24	ALogp:	3.0
HBD:	0	HBA:	3
Rotatable Bonds:	5	Lipinski's rule of five:	Accepted
Polar Surface Area:	35.5	Aromatic Rings:	1
Heavy Atoms:	15	QED Weighted:	0.561

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.447	MDCK Permeability:	0.00002020
Pgp-inhibitor:	0.107	Pgp-substrate:	0.07
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.968

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.935	Plasma Protein Binding (PPB):	89.54%
Volume Distribution (VD):	0.822	Fu:	7.41%

ADMET: Metabolism

CYP1A2-inhibitor:	0.983	CYP1A2-substrate:	0.781
CYP2C19-inhibitor:	0.887	CYP2C19-substrate:	0.421
CYP2C9-inhibitor:	0.635	CYP2C9-substrate:	0.947
CYP2D6-inhibitor:	0.592	CYP2D6-substrate:	0.858
CYP3A4-inhibitor:	0.633	CYP3A4-substrate:	0.428

ADMET: Excretion

Clearance (CL):

10.026

Half-life (T1/2):

0.445

ADMET: Toxicity

hERG Blockers:	0.081	Human Hepatotoxicity (H-HT):	0.047
Drug-inuced Liver Injury (DILI):	0.639	AMES Toxicity:	0.201
Rat Oral Acute Toxicity:	0.018	Maximum Recommended Daily Dose:	0.02
Skin Sensitization:	0.945	Carcinogencity:	0.663
Eye Corrosion:	0.641	Eye Irritation:	0.988
Respiratory Toxicity:	0.086

*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
ENC001441		0.660			D0J5DC		0.417
ENC001460		0.587			D0Q8ZX		0.364
ENC000298		0.471			D02DPU		0.338
ENC000201		0.469			D0C7AA		0.338
ENC000785		0.446			D05CKR		0.324
ENC000638		0.434			D0E6OC		0.313
ENC000221		0.426			D0DJ1B		0.309
ENC005495		0.421			D01ZJK		0.304
ENC001420		0.415			D0VB0U		0.303
ENC001676		0.415			D02HXS		0.299

*Note: the compound similarity was calculated by RDKIT.