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	4-Acetamidoantipyrine
	Molecular Formula	C13H15N3O2
	IUPAC Name*	N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
	SMILES	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C
	InChI	InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)
	InChIKey	OIAGWXKSCXPNNZ-UHFFFAOYSA-N
	Synonyms	4-Acetamidoantipyrine; 83-15-8; 4-Acetaminoantipyrine; 4-Acetylaminophenazone; 4-Acetylaminoantipyrine; Acetamidoantipyrine; Acetylaminoantipyrine; 4-Acetoaminoantipyrine; 4-Acetamido Antipyrine; Antipyrine, 4-acetamido-; Acetamide, N-antipyrinyl-; N-Acetyl-4-aminoantipyrine; N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide; Acetamide, N-(antipyrinyl)-; N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide; Acetyl-4-aminoantipyrine; NSC 331807; Acetamide, N-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-; CHEBI:83513; 535H9N144Z; NSC-331807; 4-Acetamidoantipyrin; N-Acetylaminoantipyrine; UNII-535H9N144Z; Antipyrine Impurity; EINECS 201-457-0; N-Antipyrinylacetamide; N-(2,3-Dimethyl-5-oxo-1-phenyl-3-pyrazolin-4-yl)acetamide; AI3-52432; Aminoantipyrine, N-acetyl-; 4-Methylamino antipyrine-d3; 4-(N-Acetylamino)antipyrine; Oprea1_016919; Oprea1_507768; F0034-0117; SCHEMBL5050992; CHEMBL1831257; OIAGWXKSCXPNNZ-UHFFFAOYSA-; ZINC41021; DTXSID40232106; AAA METABOLITE OF METAMIZOLE; MFCD00003141; NSC331807; AKOS000746331; SDCCGMLS-0064808.P001; SDCCGMLS-0064808.P002; 4-Acetamidoantipyrine, analytical standard; J47.302B; MS-10581; DB-056685; CS-0313868; FT-0631379; A840513; SR-01000395595; SR-01000395595-1; 4-Acetylaminoantipyrine 10 microg/mL in Acetonitrile; Q27156901; 4-ACETAMIDO-2,3-DIMETHYL-1-PHENYLPYRAZOL-5-ONE; N-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)acetamide; Acetamide,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-; Acetamide,N-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-; N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide #; N-(2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)acetamide
	CAS	83-15-8
	PubChem CID	65743
	ChEMBL ID	CHEMBL1831257

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Azoles Subclass: Pyrazoles Direct Parent: Phenylpyrazoles	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:	245.28	ALogp:	0.0
HBD:	1	HBA:	3
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	52.6	Aromatic Rings:	2
Heavy Atoms:	18	QED Weighted:	0.879

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.554	MDCK Permeability:	0.00001330
Pgp-inhibitor:	0.001	Pgp-substrate:	0.765
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.006
30% Bioavailability (F30%):	0.044

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.974	Plasma Protein Binding (PPB):	15.72%
Volume Distribution (VD):	1.546	Fu:	71.32%

ADMET: Metabolism

CYP1A2-inhibitor:	0.046	CYP1A2-substrate:	0.571
CYP2C19-inhibitor:	0.031	CYP2C19-substrate:	0.894
CYP2C9-inhibitor:	0.012	CYP2C9-substrate:	0.522
CYP2D6-inhibitor:	0.006	CYP2D6-substrate:	0.471
CYP3A4-inhibitor:	0.013	CYP3A4-substrate:	0.847

ADMET: Excretion

Clearance (CL):

2.981

Half-life (T1/2):

0.546

ADMET: Toxicity

hERG Blockers:	0.008	Human Hepatotoxicity (H-HT):	0.577
Drug-inuced Liver Injury (DILI):	0.946	AMES Toxicity:	0.186
Rat Oral Acute Toxicity:	0.08	Maximum Recommended Daily Dose:	0.03
Skin Sensitization:	0.26	Carcinogencity:	0.104
Eye Corrosion:	0.004	Eye Irritation:	0.028
Respiratory Toxicity:	0.256

*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
ENC000391		0.349			D06IXT		0.610
ENC000192		0.345			D06DLI		0.387
ENC000370		0.339			D02WCI		0.369
ENC000693		0.339			D08EOD		0.343
ENC002213		0.333			D06BYV		0.333
ENC001033		0.328			D0B1FE		0.333
ENC000218		0.328			D07RGW		0.329
ENC000717		0.324			D08UMH		0.324
ENC001042		0.315			D03GET		0.308
ENC001970		0.312			D03KOZ		0.305

*Note: the compound similarity was calculated by RDKIT.