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	Cinnamoylglycine
	Molecular Formula	C11H11NO3
	IUPAC Name*	2-[[(E)-3-phenylprop-2-enoyl]amino]acetic acid
	SMILES	C1=CC=C(C=C1)/C=C/C(=O)NCC(=O)O
	InChI	InChI=1S/C11H11NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/b7-6+
	InChIKey	YAADMLWHGMUGQL-VOTSOKGWSA-N
	Synonyms	Cinnamoylglycine; 16534-24-0; N-Cinnamoylglycine; 2-Cinnamamidoacetic acid; N-Cinnamylglycine; 2-[(2E)-3-phenylprop-2-enamido]acetic acid; 62430-40-4; 2-[[(E)-3-phenylprop-2-enoyl]amino]acetic acid; CHEBI:68616; Glycine,N-(1-oxo-3-phenyl-2-propen-1-yl)-; N-[(2E)-3-phenylprop-2-enoyl]glycine; N-(1-oxo-3-phenyl-2-propenyl)-Glycine; N-(1-oxo-3-phenyl-2-propen-1-yl)-Glycine; Glycine, N-(1-oxo-3-phenyl-2-propen-1-yl)-; N-cinnamoyl-Glycine; 2-Cinnamamidoaceticacid; Glycine, N-cinnamoyl-; Glycine, N-cinnamoyl-, E-; CHEMBL456606; SCHEMBL1558162; SCHEMBL9309519; ZINC99385; HMS1447M06; 2-(3-Phenylacrylamido)acetic acid; CS-M1704; STL363041; AKOS000203043; CCG-245338; IDI1_017289; CS-13471; HY-77641; Glycine, N-(1-oxo-3-phenyl-2-propenyl)-; EN300-10753; N-(2-Hydroxy-2-oxoethyl)-3-phenylpropenamide; AB00082962-01; EN300-1448663; N-Cinnamoylglycine, analytical reference material; Q27137048; Z56883153; ECED132A-EF7F-427F-A985-F27822E561C9; C551E21D-9A7D-40AE-83A5-11794CD47554
	CAS	16534-24-0
	PubChem CID	709625
	ChEMBL ID	CHEMBL456606

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic acids and derivat Class: Carboxylic acids and deri Subclass: Amino acids, peptides, an Direct Parent: N-acyl-alpha amino acids	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:	205.21	ALogp:	1.2
HBD:	2	HBA:	3
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	66.4	Aromatic Rings:	1
Heavy Atoms:	15	QED Weighted:	0.728

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.886	MDCK Permeability:	0.00001970
Pgp-inhibitor:	0	Pgp-substrate:	0.009
Human Intestinal Absorption (HIA):	0.52	20% Bioavailability (F20%):	0.418
30% Bioavailability (F30%):	0.995

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.869	Plasma Protein Binding (PPB):	50.09%
Volume Distribution (VD):	0.216	Fu:	47.03%

ADMET: Metabolism

CYP1A2-inhibitor:	0.054	CYP1A2-substrate:	0.086
CYP2C19-inhibitor:	0.053	CYP2C19-substrate:	0.058
CYP2C9-inhibitor:	0.059	CYP2C9-substrate:	0.088
CYP2D6-inhibitor:	0.161	CYP2D6-substrate:	0.125
CYP3A4-inhibitor:	0.011	CYP3A4-substrate:	0.151

ADMET: Excretion

Clearance (CL):

2.854

Half-life (T1/2):

0.858

ADMET: Toxicity

hERG Blockers:	0.013	Human Hepatotoxicity (H-HT):	0.389
Drug-inuced Liver Injury (DILI):	0.704	AMES Toxicity:	0.858
Rat Oral Acute Toxicity:	0.125	Maximum Recommended Daily Dose:	0.021
Skin Sensitization:	0.786	Carcinogencity:	0.18
Eye Corrosion:	0.307	Eye Irritation:	0.956
Respiratory Toxicity:	0.147

*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
ENC001091		0.622			D01ZJK		0.622
ENC004807		0.515			D07ONP		0.393
ENC001615		0.479			D03KOZ		0.389
ENC001616		0.463			D0R1CR		0.364
ENC000023		0.449			D0E6OC		0.363
ENC000684		0.429			D0G2MH		0.350
ENC000054		0.429			D0X9RY		0.340
ENC001428		0.422			D00DZN		0.339
ENC002014		0.421			D05OFX		0.333
ENC004716		0.421			D06LHG		0.333

*Note: the compound similarity was calculated by RDKIT.