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-(4-Oxocyclohexyl)acetamide
	Molecular Formula	C8H13NO2
	IUPAC Name*	N-(4-oxocyclohexyl)acetamide
	SMILES	CC(=O)NC1CCC(=O)CC1
	InChI	InChI=1S/C8H13NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h7H,2-5H2,1H3,(H,9,10)
	InChIKey	WZEMYWNHKFIVKE-UHFFFAOYSA-N
	Synonyms	N-(4-Oxocyclohexyl)acetamide; 27514-08-5; 4-Acetamidocyclohexanone; 4-acetamido-cyclohexanone; 4-(Acetylamino)cyclohexanone; Acetamide, N-(4-oxocyclohexyl)-; N-(4-oxocyclohexyl) acetamide; 4-n-acetyl-amino-cyclohexanone; MFCD03703462; 4-n-acetylamino cyclohexanone; n-(4-oxo-cyclohexyl)-acetamide; 4-Aminocyclohexanone, N-acetyl-; n-acetylaminocyclohexanone; 4-acetamido cyclohexanone; 4-acetylamino-cyclohexanone; EC 608-106-4; N-(4-Oxocyclohexyl)acetamde; SCHEMBL658632; 4-Acetamidocyclohexanone, 97%; N-(4-Oxocyclohexyl)acetamide #; DTXSID40337089; CS-M1862; ZINC2510356; BBL034880; STL426087; AKOS001372662; AC-5742; GS-3222; SB17822; SY020514; DB-007715; AM20070523; FT-0602731; EN300-27282; 514A085; J-523073; Z235341209; 4-N-acetyl-aMino-cyclohexanone;N-(4-Oxocyclohexyl)acetaMide;4-acetaMino cyclohexanone
	CAS	27514-08-5
	PubChem CID	538565
	ChEMBL ID	NA

*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: Acetamides	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:	155.19	ALogp:	-0.2
HBD:	1	HBA:	2
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	46.2	Aromatic Rings:	1
Heavy Atoms:	11	QED Weighted:	0.615

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.517	MDCK Permeability:	0.00002260
Pgp-inhibitor:	0.016	Pgp-substrate:	0.643
Human Intestinal Absorption (HIA):	0.012	20% Bioavailability (F20%):	0.024
30% Bioavailability (F30%):	0.014

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.984	Plasma Protein Binding (PPB):	19.58%
Volume Distribution (VD):	0.699	Fu:	85.75%

ADMET: Metabolism

CYP1A2-inhibitor:	0.015	CYP1A2-substrate:	0.129
CYP2C19-inhibitor:	0.032	CYP2C19-substrate:	0.129
CYP2C9-inhibitor:	0.013	CYP2C9-substrate:	0.343
CYP2D6-inhibitor:	0.007	CYP2D6-substrate:	0.255
CYP3A4-inhibitor:	0.007	CYP3A4-substrate:	0.168

ADMET: Excretion

Clearance (CL):

2.988

Half-life (T1/2):

0.827

ADMET: Toxicity

hERG Blockers:	0.016	Human Hepatotoxicity (H-HT):	0.3
Drug-inuced Liver Injury (DILI):	0.067	AMES Toxicity:	0.364
Rat Oral Acute Toxicity:	0.013	Maximum Recommended Daily Dose:	0.247
Skin Sensitization:	0.129	Carcinogencity:	0.028
Eye Corrosion:	0.004	Eye Irritation:	0.087
Respiratory Toxicity:	0.027

*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
ENC004122		0.302			D04JPJ		0.263
ENC000567		0.255			D07WFK		0.247
ENC001082		0.255			D0Z8SF		0.239
ENC001339		0.255			D0R7WU		0.231
ENC000828		0.245			D07BSQ		0.221
ENC001302		0.244			D0E1XL		0.216
ENC001191		0.241			D0Q4YK		0.213
ENC003574		0.239			D06FPQ		0.209
ENC000456		0.238			D0R9BG		0.206
ENC001256		0.234			D0F1UL		0.205

*Note: the compound similarity was calculated by RDKIT.