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'-Methoxyacetophenone
	Molecular Formula	C9H10O2
	IUPAC Name*	1-(4-methoxyphenyl)ethanone
	SMILES	CC(=O)C1=CC=C(C=C1)OC
	InChI	InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3
	InChIKey	NTPLXRHDUXRPNE-UHFFFAOYSA-N
	Synonyms	4'-Methoxyacetophenone; 100-06-1; 4-Methoxyacetophenone; 4-Acetylanisole; 1-(4-Methoxyphenyl)ethanone; Acetanisole; p-Methoxyacetophenone; Novatone; Linarodin; Vananote; 1-(4-methoxyphenyl)ethan-1-one; Ethanone, 1-(4-methoxyphenyl)-; P-ACETYLANISOLE; 4-Methoxyphenyl methyl ketone; Acetophenone, 4'-methoxy-; p-Methoxyphenyl methyl ketone; p-methoxy acetophenone; Methyl p-methoxyphenyl ketone; 4-Methoxyacetofenon; Methyl 4-methoxyphenyl ketone; FEMA No. 2005; p-Metoxyacetophenone; NSC 209523; 4-methoxy acetophenone; 4-Methoxy-acetophenone; para-Methoxyacetophenone; 4'-methoxy-acetophenone; 1-(4-methoxyphenyl)-ethanone; 0IRH2BR587; CHEMBL401912; CHEBI:86567; NSC-5601; NSC-209523; WLN: 1VR DO1; para-Acetanisole; 4-Acetoanisole; 4-METHOXYACETOPHENONE (D3); Anisyl, p-, methyl ketone; 4-Methoxyacetofenon [Czech]; EINECS 202-815-9; MFCD00008745; acetylanisole; UNII-0IRH2BR587; AI3-00227; p-methoxyactophenone; paramethoxyacetophenone; p -methoxyacetophenone; p-methoxy-acetophenone; 4 -methoxyacetophenone; Acetophenone, p-methoxy-; ACETANISOLE [FCC]; ACETANISOLE [FHFI]; bmse010024; EC 202-815-9; DSSTox_CID_24347; DSSTox_RID_80160; DSSTox_GSID_44347; SCHEMBL41285; 1-(4-methoxy-phenyl)ethanone; 1-(4-methoxyphenyl) ethanone; 4'-Methoxyacetophenone, 99%; 1-(4-Methoxy-phenyl)-ethanone; 1-(4-Methoxyphenyl)ethanone #; DTXSID2044347; SCHEMBL12015229; FEMA 2005; HSDB 8319; 1-(4-methoxyphenyl)-1-ethanone; 1-[4-(methyloxy)phenyl]ethanone; NSC5601; ZINC157405; Acetanisole, >=98%, FCC, FG; AMY21966; STR00157; Tox21_300687; BDBM50376209; NSC209523; STK498196; AKOS000119536; PS-3395; NCGC00188270-01; NCGC00188270-02; NCGC00254595-01; AC-10916; CAS-100-06-1; 4'-Methoxyacetophenone, analytical standard; DB-003499; BB 0258870; CS-0008322; FT-0618906; M0105; EN300-16104; D71251; 4'-Methoxyacetophenone, purum, >=99.0% (GC); AB-131/40174083; Q229995; W-108978; Z53832960; F0001-0007; 4-Acetylanisole 4'-Methoxyacetophenone 1-(4-Methoxyphenyl)ethanone Acetanisole Novatone 4-Acetylanisole Linarodin Vananote Acetophenone, 4'-methoxy- Ethanone, 1-(4-methoxyphenyl)- p-Methoxyacetophenone
	CAS	100-06-1
	PubChem CID	7476
	ChEMBL ID	CHEMBL401912

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic oxygen compounds Class: Organooxygen compounds Subclass: Carbonyl compounds Direct Parent: Alkyl-phenylketones	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:	150.17	ALogp:	1.7
HBD:	0	HBA:	2
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	26.3	Aromatic Rings:	1
Heavy Atoms:	11	QED Weighted:	0.605

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.437	MDCK Permeability:	0.00002590
Pgp-inhibitor:	0.003	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.822

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.655	Plasma Protein Binding (PPB):	78.55%
Volume Distribution (VD):	0.683	Fu:	19.05%

ADMET: Metabolism

CYP1A2-inhibitor:	0.976	CYP1A2-substrate:	0.956
CYP2C19-inhibitor:	0.887	CYP2C19-substrate:	0.509
CYP2C9-inhibitor:	0.242	CYP2C9-substrate:	0.903
CYP2D6-inhibitor:	0.165	CYP2D6-substrate:	0.88
CYP3A4-inhibitor:	0.086	CYP3A4-substrate:	0.41

ADMET: Excretion

Clearance (CL):

7.911

Half-life (T1/2):

0.792

ADMET: Toxicity

hERG Blockers:	0.118	Human Hepatotoxicity (H-HT):	0.05
Drug-inuced Liver Injury (DILI):	0.695	AMES Toxicity:	0.065
Rat Oral Acute Toxicity:	0.097	Maximum Recommended Daily Dose:	0.024
Skin Sensitization:	0.39	Carcinogencity:	0.75
Eye Corrosion:	0.709	Eye Irritation:	0.993
Respiratory Toxicity:	0.067

*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
ENC000298		0.703			D02DPU		0.500
ENC000200		0.583			D0Q8ZX		0.400
ENC001806		0.581			D05CKR		0.393
ENC000221		0.571			D0DJ1B		0.375
ENC000468		0.550			D0J5DC		0.352
ENC005495		0.533			D0AN7B		0.345
ENC000318		0.528			D0U5QK		0.333
ENC001441		0.500			D0TZ1G		0.328
ENC001460		0.488			D0EJ6O		0.328
ENC000223		0.487			D0NF1U		0.324

*Note: the compound similarity was calculated by RDKIT.