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	2-Phenylacetamide
	Molecular Formula	C8H9NO
	IUPAC Name*	2-phenylacetamide
	SMILES	C1=CC=C(C=C1)CC(=O)N
	InChI	InChI=1S/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
	InChIKey	LSBDFXRDZJMBSC-UHFFFAOYSA-N
	Synonyms	2-PHENYLACETAMIDE; 103-81-1; Benzeneacetamide; Phenylacetamide; alpha-Toluamide; Phenylacetic acid amide; alpha-Phenylacetamide; Acetamide, 2-phenyl-; Phenyl-beta-acetylamine; 2-phenyl-Acetamide; alpha-Toluimidic acid; .alpha.-Toluamide; .alpha.-Phenylacetamide; Phenyl-.beta.-acetylamine; CHEBI:16562; GNF-PF-1199; .alpha.-Toluimidic acid; 5R219M9TJF; CHEMBL347645; NSC-1877; MFCD00059193; NSC 1877; EINECS 203-147-0; phenacetamide; UNII-5R219M9TJF; phenyl acetamide; AI3-19421; benzene-acetamide; 2-phenyl acetamide; phenylacetimidic acid; Acetamide, 2-phenyl; (+)-benzeneacetamide; (-)-benzeneacetamide; beta-Phenyl-acetylamine; BENZENEDIACETAMIDE; (+/-)-benzeneacetamide; (alpha-)2-Phenylacetamide; 2-Phenylacetamide(alpha-); SCHEMBL25676; Phenylacetamide;alpha-Toluamide; DTXSID1059282; NSC1877; ZINC394644; ACT04844; BCP10408; BDBM50226209; s4440; .ALPHA.-PHENYLACETAMIDE [MI]; AKOS001215073; CS-W018983; HY-W018197; AC-24581; SY017094; DB-021492; A1882; FT-0613318; P0120; EN300-15619; C02505; Q-200316; Q27101974; Z33546508; F1084-0941; 46AFC744-1FF7-4816-B1C1-7C9995F369E8; N-O-NITROPHENYLSULFENYL-L-PROLINEDI(CYCLOHEXYL)AMMONIUMSALT
	CAS	103-81-1
	PubChem CID	7680
	ChEMBL ID	CHEMBL347645

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: No Rank at Level Subclass Direct Parent: Benzene and substituted d	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:	135.16	ALogp:	0.5
HBD:	1	HBA:	1
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	43.1	Aromatic Rings:	1
Heavy Atoms:	10	QED Weighted:	0.648

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.732	MDCK Permeability:	0.00008920
Pgp-inhibitor:	0	Pgp-substrate:	0.96
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.076
30% Bioavailability (F30%):	0.013

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.997	Plasma Protein Binding (PPB):	55.83%
Volume Distribution (VD):	0.672	Fu:	47.21%

ADMET: Metabolism

CYP1A2-inhibitor:	0.286	CYP1A2-substrate:	0.111
CYP2C19-inhibitor:	0.059	CYP2C19-substrate:	0.107
CYP2C9-inhibitor:	0.031	CYP2C9-substrate:	0.191
CYP2D6-inhibitor:	0.009	CYP2D6-substrate:	0.231
CYP3A4-inhibitor:	0.017	CYP3A4-substrate:	0.236

ADMET: Excretion

Clearance (CL):

9.825

Half-life (T1/2):

0.513

ADMET: Toxicity

hERG Blockers:	0.058	Human Hepatotoxicity (H-HT):	0.158
Drug-inuced Liver Injury (DILI):	0.777	AMES Toxicity:	0.468
Rat Oral Acute Toxicity:	0.015	Maximum Recommended Daily Dose:	0.008
Skin Sensitization:	0.409	Carcinogencity:	0.197
Eye Corrosion:	0.005	Eye Irritation:	0.726
Respiratory Toxicity:	0.015

*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
ENC005854		1.000			D07ONP		0.641
ENC000054		0.697			D0R1CR		0.564
ENC000218		0.697			D05OIS		0.545
ENC000208		0.639			D05BMG		0.514
ENC000130		0.564			D0T3LF		0.514
ENC000076		0.559			D0P9AC		0.500
ENC000004		0.553			D0P2GK		0.500
ENC000308		0.553			D0U0RZ		0.487
ENC000203		0.545			D00DZN		0.477
ENC000205		0.545			D0X9RY		0.472

*Note: the compound similarity was calculated by RDKIT.