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	N-Acetyltyramine
	Molecular Formula	C10H13NO2
	IUPAC Name*	N-[2-(4-hydroxyphenyl)ethyl]acetamide
	SMILES	CC(=O)NCCC1=CC=C(C=C1)O
	InChI	InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12)
	InChIKey	ATDWJOOPFDQZNK-UHFFFAOYSA-N
	Synonyms	N-Acetyltyramine; 1202-66-0; N-(4-Hydroxyphenethyl)acetamide; N-[2-(4-Hydroxyphenyl)ethyl]acetamide; N-Acetyl tyramine; N-(p-Hydroxyphenethyl)acetamide; N-(2-(4-Hydroxyphenyl)ethyl)acetamide; GNF-PF-5230; Acetyltyramine, N-; Acetamide, N-[2-(4-hydroxyphenyl)ethyl]-; MFCD01670887; BZB50E9QVY; CHEMBL152117; Acetamide, N-(2-(4-hydroxyphenyl)ethyl)-; Acetamide, N-(p-hydroxyphenethyl)-; UNII-BZB50E9QVY; BRN 2096467; N-Acetyl-tyramine; TYRAMINE, N-ACETYL; 4-13-00-01794 (Beilstein Handbook Reference); MLS000877027; SCHEMBL734658; 4-(2-acetamino-ethyl)-phenol; MEGxm0_000183; ACon1_000453; AMY5135; DTXSID60152731; N-(p-Hydroxyphenethyl) acetamide; CHEBI:125610; N-(4-hydroxyphenylethyl)acetamide; HMS2269F23; BAA20266; ZINC5160274; BDBM50136842; ZB0388; AKOS010245572; N-[2-(4-hydroxyphenyl)ethylacetamide; DS-3568; N-(4-Hydroxyphenethyl)acetamide, 95%; NCGC00169064-01; SMR000440653; SY103177; N-[2-(4-Hydroxyphenyl)ethyl]acetamide #; HY-120504; N-[2-(4-Hydroxy-phenyl)-ethyl]-acetamide; N-Acetyltyramine, >=95% (LC/MS-ELSD); CS-0078197; FT-0693682; Y10620; 202A660; A892285; BRD-K65981456-001-01-5; Q27216226; NCGC00169064-02!N-[2-(4-hydroxyphenyl)ethyl]acetamide
	CAS	1202-66-0
	PubChem CID	121051
	ChEMBL ID	CHEMBL152117

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic acids and derivat Class: Carboxylic acids and deri Subclass: Carboxylic acid derivativ Direct Parent: N-acetyl-2-arylethylamine	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:	179.22	ALogp:	1.1
HBD:	2	HBA:	2
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	49.3	Aromatic Rings:	1
Heavy Atoms:	13	QED Weighted:	0.739

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.451	MDCK Permeability:	0.00001210
Pgp-inhibitor:	0	Pgp-substrate:	0.473
Human Intestinal Absorption (HIA):	0.016	20% Bioavailability (F20%):	0.688
30% Bioavailability (F30%):	0.975

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.626	Plasma Protein Binding (PPB):	22.34%
Volume Distribution (VD):	1.063	Fu:	65.80%

ADMET: Metabolism

CYP1A2-inhibitor:	0.424	CYP1A2-substrate:	0.403
CYP2C19-inhibitor:	0.279	CYP2C19-substrate:	0.356
CYP2C9-inhibitor:	0.068	CYP2C9-substrate:	0.659
CYP2D6-inhibitor:	0.327	CYP2D6-substrate:	0.718
CYP3A4-inhibitor:	0.03	CYP3A4-substrate:	0.218

ADMET: Excretion

Clearance (CL):

6.964

Half-life (T1/2):

0.873

ADMET: Toxicity

hERG Blockers:	0.037	Human Hepatotoxicity (H-HT):	0.207
Drug-inuced Liver Injury (DILI):	0.092	AMES Toxicity:	0.143
Rat Oral Acute Toxicity:	0.051	Maximum Recommended Daily Dose:	0.136
Skin Sensitization:	0.231	Carcinogencity:	0.347
Eye Corrosion:	0.003	Eye Irritation:	0.143
Respiratory Toxicity:	0.022

*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
ENC005495		0.667			D0U5QK		0.535
ENC001422		0.636			D0B3QM		0.490
ENC000350		0.561			D01CRB		0.479
ENC000693		0.556			D0W1RY		0.457
ENC005812		0.540			D02AQY		0.423
ENC005811		0.540			D00LFB		0.397
ENC000774		0.535			D03UOT		0.381
ENC000006		0.535			D0J7RK		0.380
ENC000072		0.535			D02WAB		0.377
ENC004860		0.533			D0AN7B		0.377

*Note: the compound similarity was calculated by RDKIT.