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	3',4'-Dimethoxyacetophenone
	Molecular Formula	C10H12O3
	IUPAC Name*	1-(3,4-dimethoxyphenyl)ethanone
	SMILES	CC(=O)C1=CC(=C(C=C1)OC)OC
	InChI	InChI=1S/C10H12O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-6H,1-3H3
	InChIKey	IQZLUWLMQNGTIW-UHFFFAOYSA-N
	Synonyms	1131-62-0; 3',4'-Dimethoxyacetophenone; 1-(3,4-Dimethoxyphenyl)ethanone; Acetoveratrone; 3,4-DIMETHOXYACETOPHENONE; Ethanone, 1-(3,4-dimethoxyphenyl)-; 3,4-Dimethoxyphenyl methyl ketone; 1-(3,4-Dimethoxyphenyl)ethan-1-one; Acetophenone, 3',4'-dimethoxy-; 4-Acetylveratrole; MFCD00008737; 5RV6436S8A; NSC-16944; NSC-18708; Acetophenone,4'-dimethoxy-; Ethanone,4-dimethoxyphenyl)-; NSC 18708; UNII-5RV6436S8A; EINECS 214-468-0; NSC 16944; AI3-11163; 3,4-dimethoxyphenylacetal; bmse010033; 3, 4-dimethoxyacetophenone; 3,4-dimethoxy acetophenone; SCHEMBL76834; 3',4'-dimethyoxyacetophenone; 3,'-4'-Dimethoxyacetophenone; CHEMBL4218890; DTXSID4061549; CHEBI:86576; 1-(3,4-dimethoxyphenyl)-ethanon; ZINC154459; 1-(3,4-dimethoxyphenyl)-ethanone; NSC16944; NSC18708; STR01828; 3?,4?-DIMETHOXYACETOPHENONE; 1-(3,4-Dimethoxy-phenyl)-ethanone; 1-(3,4-Dimethoxyphenyl)ethanone #; 3',4'-Dimethoxyacetophenone, 98%; AC7907; STK399977; 1-(3,4-dimethoxyphenyl)-1-ethanone; AKOS000120461; AM10708; CS-W005151; GF-0115; 3',4'-Dimethoxyacetophenone, >=98%; 1-(4,5-DIMETHOXYPHENYL)ETHANONE; AC-15467; SY015105; DB-041153; D1878; FT-0614336; EN300-16176; 3',4'-Dimethoxyacetophenone, analytical standard; 4'-Hydroxy-3'-methoxyacetophenone, methyl ether; A802955; AQ-917/40710349; Q222993; W-108624; 3',4'-Dimethoxyacetophenone, purum, >=97.0% (GC); Z54182939; F0191-0032; 3 inverted exclamation mark ,4 inverted exclamation mark -Dimethoxyacetophenone
	CAS	1131-62-0
	PubChem CID	14328
	ChEMBL ID	CHEMBL4218890

*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:	180.2	ALogp:	1.8
HBD:	0	HBA:	3
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	35.5	Aromatic Rings:	1
Heavy Atoms:	13	QED Weighted:	0.67

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.507	MDCK Permeability:	0.00002980
Pgp-inhibitor:	0.038	Pgp-substrate:	0.005
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.005
30% Bioavailability (F30%):	0.101

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.893	Plasma Protein Binding (PPB):	64.37%
Volume Distribution (VD):	0.85	Fu:	30.06%

ADMET: Metabolism

CYP1A2-inhibitor:	0.966	CYP1A2-substrate:	0.953
CYP2C19-inhibitor:	0.677	CYP2C19-substrate:	0.845
CYP2C9-inhibitor:	0.094	CYP2C9-substrate:	0.829
CYP2D6-inhibitor:	0.025	CYP2D6-substrate:	0.895
CYP3A4-inhibitor:	0.07	CYP3A4-substrate:	0.448

ADMET: Excretion

Clearance (CL):

8.684

Half-life (T1/2):

0.879

ADMET: Toxicity

hERG Blockers:	0.086	Human Hepatotoxicity (H-HT):	0.076
Drug-inuced Liver Injury (DILI):	0.541	AMES Toxicity:	0.05
Rat Oral Acute Toxicity:	0.027	Maximum Recommended Daily Dose:	0.031
Skin Sensitization:	0.261	Carcinogencity:	0.25
Eye Corrosion:	0.548	Eye Irritation:	0.977
Respiratory Toxicity:	0.05

*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
ENC000712		0.750			D09GYT		0.389
ENC000499		0.738			D02XJY		0.377
ENC000501		0.585			D0E6OC		0.360
ENC001461		0.543			D0E9CD		0.354
ENC001363		0.529			D0L0ZF		0.341
ENC004830		0.469			D0VU8Q		0.341
ENC000367		0.469			D06GCK		0.333
ENC000296		0.457			D0M8VE		0.319
ENC001055		0.457			D0Q9ON		0.316
ENC001056		0.457			D0A8FB		0.314

*Note: the compound similarity was calculated by RDKIT.