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-(2-Phenylethyl)acetamide
	Molecular Formula	C10H13NO
	IUPAC Name*	N-(2-phenylethyl)acetamide
	SMILES	CC(=O)NCCC1=CC=CC=C1
	InChI	InChI=1S/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12)
	InChIKey	MODKMHXGCGKTLE-UHFFFAOYSA-N
	Synonyms	N-Phenethylacetamide; N-(2-Phenylethyl)acetamide; 877-95-2; N-Acetyl-2-phenylethylamine; N-Acetylphenethylamine; Acetamide, N-(2-phenylethyl)-; N-(Phenethyl)acetamide; N-Acetylphenylethylamine; Acetamide, N-phenethyl-; N-beta-Phenylethylacetamide; N-phenethyl-acetamide; N-(2-phenylethyl)-acetamide; N-2-Phenethylacetamide; N-(2-Phenethyl)acetamide; 2JXY218SZI; CHEBI:18177; NSC-7177; NSC 7177; EINECS 212-897-8; UNII-2JXY218SZI; BRN 2208721; Acetamide,N-(2-phenylethyl)-; acetylphenethylamine; 54W; Glipizide Impurity 1; N-Acetyl-phenethylamine; (2-Phenethyl)acetamide; N-(2-phenethyl)-acetamide; SCHEMBL7858; N-(ss-Phenylethyl)acetamide; CHEMBL99827; N-acetyl (2-phenyl)ethylamine; F0020-1761; MEGxm0_000495; DTXSID50236574; n-(2-phenylethyl)acetamide (en); NSC7177; ZINC163574; MFCD00026177; STK364324; AKOS003082304; GS-0407; N-(.BETA.-PHENYLETHYL)ACETAMIDE; NCGC00332267-01; DB-026826; BB 0263213; FT-0629790; P1066; C06746; AB00172777-03; NCGC00332267-02!N-(2-phenylethyl)acetamide; A862412; AS-871/40170832; Q27102876; Z27761567
	CAS	877-95-2
	PubChem CID	70143
	ChEMBL ID	CHEMBL99827

*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:	163.22	ALogp:	1.5
HBD:	1	HBA:	1
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	29.1	Aromatic Rings:	1
Heavy Atoms:	12	QED Weighted:	0.724

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.351	MDCK Permeability:	0.00004390
Pgp-inhibitor:	0.001	Pgp-substrate:	0.143
Human Intestinal Absorption (HIA):	0.009	20% Bioavailability (F20%):	0.592
30% Bioavailability (F30%):	0.874

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.834	Plasma Protein Binding (PPB):	34.20%
Volume Distribution (VD):	1.184	Fu:	45.30%

ADMET: Metabolism

CYP1A2-inhibitor:	0.752	CYP1A2-substrate:	0.498
CYP2C19-inhibitor:	0.435	CYP2C19-substrate:	0.797
CYP2C9-inhibitor:	0.047	CYP2C9-substrate:	0.126
CYP2D6-inhibitor:	0.235	CYP2D6-substrate:	0.462
CYP3A4-inhibitor:	0.043	CYP3A4-substrate:	0.359

ADMET: Excretion

Clearance (CL):

5.861

Half-life (T1/2):

0.802

ADMET: Toxicity

hERG Blockers:	0.038	Human Hepatotoxicity (H-HT):	0.32
Drug-inuced Liver Injury (DILI):	0.181	AMES Toxicity:	0.194
Rat Oral Acute Toxicity:	0.016	Maximum Recommended Daily Dose:	0.074
Skin Sensitization:	0.263	Carcinogencity:	0.064
Eye Corrosion:	0.004	Eye Irritation:	0.18
Respiratory Toxicity:	0.021

*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
ENC000216		0.619			D0P9AC		0.615
ENC000218		0.590			D0P2GK		0.533
ENC000004		0.585			D00DZN		0.511
ENC000779		0.581			D05OFX		0.474
ENC000217		0.579			D05OIS		0.462
ENC000598		0.578			D07ONP		0.458
ENC000870		0.556			D0R1CR		0.457
ENC000308		0.548			D0P6UB		0.444
ENC000597		0.543			D05BMG		0.442
ENC000694		0.540			D0T3LF		0.442

*Note: the compound similarity was calculated by RDKIT.