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	2',5'-Dihydroxyacetophenone
	Molecular Formula	C8H8O3
	IUPAC Name*	1-(2,5-dihydroxyphenyl)ethanone
	SMILES	CC(=O)C1=C(C=CC(=C1)O)O
	InChI	InChI=1S/C8H8O3/c1-5(9)7-4-6(10)2-3-8(7)11/h2-4,10-11H,1H3
	InChIKey	WLDWSGZHNBANIO-UHFFFAOYSA-N
	Synonyms	490-78-8; 2',5'-DIHYDROXYACETOPHENONE; 1-(2,5-Dihydroxyphenyl)ethanone; 2,5-Dihydroxyacetophenone; 2-Acetylhydroquinone; Quinacetophenone; Acetylhydroquinone; Ethanone, 1-(2,5-dihydroxyphenyl)-; 1-(2,5-dihydroxyphenyl)ethan-1-one; Acetylquinol; Acetophenone, 2',5'-dihydroxy-; MFCD00002343; 1-Acetyl-2,5-dihydroxybenzene; NSC 3759; 2,5-Dihydroxy-1-acetylbenzene; K1H7QH11ZH; ghl.PD_Mitscher_leg0.355; 2', 5'-Dihydroxyacetophenone; 2-Acetyl-1,4-dihydroxybenzene; 2,5-Dihydroxyphenyl methyl ketone; NSC-3759; 2',5'-Dihydroxy acetophenone; EINECS 207-716-4; UNII-K1H7QH11ZH; BRN 0637903; AI3-18221; NSC3759; 2-acetyl hydroquinone; 2-acetyl-hydroquinone; monoacetyl hydroquinone; 2-5-dihydroxyacetophenone; 2,5 -dihydroxyacetophenone; WLN: QR CQ BV1; 2,5-Dihydroxy acetophenone; Acetophenone,5'-dihydroxy-; 2`,5`-Dihydroxyacetophenone; Ethanone,5-dihydroxyphenyl)-; 4-08-00-01803 (Beilstein Handbook Reference); BIDD:ER0488; SCHEMBL108053; 2',5'-Dihydroxy-Acetophenone; CHEMBL2348532; DTXSID9060077; CHEBI:173647; ZINC164902; 1-(2,5-dihydroxyphenyl)-ethanone; 2-ACETYL-1,4-BENZENEDIOL; 2-ACETYLHYDROQUINONE [INCI]; ACT00481; ALBB-019961; AMY27936; STR02363; 1-(2,5-dihydroxy-phenyl)-ethanone; 2',5'-Dihydroxyacetophenone, 97%; BBL027378; s9374; STL199230; AKOS000120785; CCG-266221; CS-W001174; FS-3211; HY-W001174; 1-(2,5-Dihydroxyphenyl)ethanone, 9CI; s12309; AC-19701; SY011591; D1955; DHAP, 2-Acetylhydroquinone, Quinacetophenone; FT-0610380; EN300-17127; A827653; AE-641/00693054; Q-200196; Q27281823; Z56889030; F3139-0239; 2 inverted exclamation mark ,5 inverted exclamation mark -Dihydroxyacetophenone
	CAS	490-78-8
	PubChem CID	10279
	ChEMBL ID	CHEMBL2348532

*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:	152.15	ALogp:	1.7
HBD:	2	HBA:	3
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	57.5	Aromatic Rings:	1
Heavy Atoms:	11	QED Weighted:	0.476

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.572	MDCK Permeability:	0.00001420
Pgp-inhibitor:	0.001	Pgp-substrate:	0.021
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.176
30% Bioavailability (F30%):	0.174

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.088	Plasma Protein Binding (PPB):	71.30%
Volume Distribution (VD):	0.792	Fu:	29.87%

ADMET: Metabolism

CYP1A2-inhibitor:	0.858	CYP1A2-substrate:	0.534
CYP2C19-inhibitor:	0.236	CYP2C19-substrate:	0.062
CYP2C9-inhibitor:	0.178	CYP2C9-substrate:	0.895
CYP2D6-inhibitor:	0.321	CYP2D6-substrate:	0.725
CYP3A4-inhibitor:	0.241	CYP3A4-substrate:	0.205

ADMET: Excretion

Clearance (CL):

13.836

Half-life (T1/2):

0.897

ADMET: Toxicity

hERG Blockers:	0.024	Human Hepatotoxicity (H-HT):	0.105
Drug-inuced Liver Injury (DILI):	0.232	AMES Toxicity:	0.206
Rat Oral Acute Toxicity:	0.193	Maximum Recommended Daily Dose:	0.057
Skin Sensitization:	0.521	Carcinogencity:	0.349
Eye Corrosion:	0.893	Eye Irritation:	0.982
Respiratory Toxicity:	0.423

*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
ENC000097		0.706			D0C4YC		0.487
ENC002913		0.641			D01WJL		0.415
ENC002464		0.610			D07HBX		0.400
ENC003828		0.568			D0V9EN		0.391
ENC000069		0.568			D0BA6T		0.388
ENC001108		0.526			D0U0OT		0.380
ENC000696		0.514			D0YF3X		0.377
ENC000986		0.488			D08HVR		0.375
ENC000103		0.487			D0U5QK		0.372
ENC000690		0.487			D0S2BT		0.372

*Note: the compound similarity was calculated by RDKIT.