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'-Hydroxyacetophenone
	Molecular Formula	C8H8O2
	IUPAC Name*	1-(4-hydroxyphenyl)ethanone
	SMILES	CC(=O)C1=CC=C(C=C1)O
	InChI	InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3
	InChIKey	TXFPEBPIARQUIG-UHFFFAOYSA-N
	Synonyms	4'-Hydroxyacetophenone; 99-93-4; 4-Hydroxyacetophenone; 1-(4-Hydroxyphenyl)ethanone; P-HYDROXYACETOPHENONE; 4-Acetylphenol; Piceol; Ethanone, 1-(4-hydroxyphenyl)-; p-Acetylphenol; p-Hydroxyphenyl methyl ketone; para-Hydroxyacetophenone; p-Oxyacetophenone; Methyl p-hydroxyphenyl ketone; 4-hydroxy acetophenone; Acetophenone, 4'-hydroxy-; Phenol, p-acetyl-; 1-(4-Hydroxyphenyl)Ethan-1-One; (4-Hydroxyphenyl)ethan-1-one; Acetophenone, p-hydroxy-; USAF KF-15; 4-Acetophenol; HYDROXYACETOPHENONE, PARA; 4-Hydroksyacetofenol; 4'-hydroxy acetophenone; 1-(4-Hydroxy-phenyl)-ethanone; NSC 3698; MFCD00002359; Paracetamol Impurity E; G1L3HT4CMH; 4-Hydroxyphenyl Methyl Ketone; CHEMBL201083; CHEBI:28032; NSC-3698; c0694; DSSTox_CID_9133; DSSTox_RID_78678; DSSTox_GSID_29133; AC6; CAS-99-93-4; Methyl-p-hydroxyphenyl ketone; 4-Hydroksyacetofenol [Polish]; 1-(4-Hydroxyphenyl)ethanone (4-Hydroxyacetophenone); EINECS 202-802-8; UNII-G1L3HT4CMH; 4-HYDROXYLACETOPHENONE; AI3-12133; p-Hydroxacetophenone; parahydroxyacetophenone; 4'-hyroxyacetophenone; p-hydroxy acetophenone; p-hydroxy-acetophenone; rho-hydroxyacetophenone; 4''-hydroxyacetophenone; Acetaminophen Impurity E; 4\'-Hydroxypropiophenone; (4-hydroxyphenyl)ethanone; bmse000593; bmse000670; bmse010030; EC 202-802-8; WLN: QR DV1; 4-HAP; SCHEMBL40866; BIDD:ER0242; 1-(4-hydroxyphenyl) ethanone; 1-(4-hydroxyphenyl)-ethanone; 4'-Hydroxyacetophenone, 99%; 278564_ALDRICH; AMY921; DTXSID0029133; FEMA NO. 4330; 1-(4-hydroxyphenyl)-1-ethanone; HYDROXYACETOPHENONE [INCI]; NSC3698; 2o48; ZINC330136; ACT01160; CS-D1120; HY-Y0073; STR01114; Tox21_200228; Tox21_303602; 4-HYDROXYACETOPHENONE [FHFI]; BDBM50177409; LT0047; STK397448; ZINC00330136; AKOS000118915; AC-6123; NCGC00248570-01; NCGC00248570-02; NCGC00257375-01; NCGC00257782-01; SY009665; 4'-Hydroxyacetophenone, analytical standard; FT-0618684; H0193; PARACETAMOL IMPURITY E [EP IMPURITY]; EN300-17800; 70H702; 4 inverted exclamation mark -Hydroxyacetophenone; AB00443569-03; A846106; AB-131/40179700; 4-(1-Hydroxyethylidene)-2,5-cyclohexadiene-1-one; Q7190613; W-100007; Z57040434; F0001-2341; 4'-Hydroxyacetophenone (Acetaminophen Impurity E), Pharmaceutical Secondary Standards; Certified Reference Material
	CAS	99-93-4
	PubChem CID	7469
	ChEMBL ID	CHEMBL201083

*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:	136.15	ALogp:	1.4
HBD:	1	HBA:	2
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	37.3	Aromatic Rings:	1
Heavy Atoms:	10	QED Weighted:	0.6

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.411	MDCK Permeability:	0.00001900
Pgp-inhibitor:	0	Pgp-substrate:	0.01
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.004
30% Bioavailability (F30%):	0.007

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.218	Plasma Protein Binding (PPB):	63.27%
Volume Distribution (VD):	0.675	Fu:	33.78%

ADMET: Metabolism

CYP1A2-inhibitor:	0.942	CYP1A2-substrate:	0.55
CYP2C19-inhibitor:	0.565	CYP2C19-substrate:	0.085
CYP2C9-inhibitor:	0.135	CYP2C9-substrate:	0.897
CYP2D6-inhibitor:	0.08	CYP2D6-substrate:	0.708
CYP3A4-inhibitor:	0.083	CYP3A4-substrate:	0.282

ADMET: Excretion

Clearance (CL):

9.422

Half-life (T1/2):

0.877

ADMET: Toxicity

hERG Blockers:	0.04	Human Hepatotoxicity (H-HT):	0.033
Drug-inuced Liver Injury (DILI):	0.574	AMES Toxicity:	0.066
Rat Oral Acute Toxicity:	0.538	Maximum Recommended Daily Dose:	0.019
Skin Sensitization:	0.283	Carcinogencity:	0.638
Eye Corrosion:	0.899	Eye Irritation:	0.994
Respiratory Toxicity:	0.295

*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
ENC000007		0.688			D0U5QK		0.583
ENC000665		0.688			D03UOT		0.485
ENC000195		0.676			D02WAB		0.455
ENC000201		0.583			D0B3QM		0.455
ENC000072		0.583			D01CRB		0.442
ENC005097		0.579			D0W1RY		0.415
ENC000468		0.553			D0Q8ZX		0.395
ENC000086		0.531			D09ZQN		0.339
ENC000006		0.500			D0Y2NE		0.339
ENC004860		0.500			D0S2BV		0.327

*Note: the compound similarity was calculated by RDKIT.