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	1-(2,4-Dihydroxy-3,5-dimethylphenyl)ethanone
	Molecular Formula	C10H12O3
	IUPAC Name*	1-(2,4-dihydroxy-3,5-dimethylphenyl)ethanone
	SMILES	CC1=CC(=C(C(=C1O)C)O)C(=O)C
	InChI	InChI=1S/C10H12O3/c1-5-4-8(7(3)11)10(13)6(2)9(5)12/h4,12-13H,1-3H3
	InChIKey	AMZNYVFIWCPUAY-UHFFFAOYSA-N
	Synonyms	Clavatol; Clavatol (phenone); 1-(2,4-Dihydroxy-3,5-dimethylphenyl)ethanone; 577-45-7; NY65Z5RZ3T; Ethanone, 1-(2,4-dihydroxy-3,5-dimethylphenyl)-; 2',4'-dihydroxy-3',5'-dimethylacetophenone; 1-(2,4-dihydroxy-3,5-dimethylphenyl)ethan-1-one; UNII-NY65Z5RZ3T; Acetylphenone, 2',4'-dihydroxy-3',5'-dimethyl-; DTXSID30973293; CHEBI:188925; BS-1025; 1-(2,4-Dihydroxy-3,5-dimethyl-phenyl)-ethanone
	CAS	577-45-7
	PubChem CID	3083634
	ChEMBL ID	NA

*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:	2.2
HBD:	2	HBA:	3
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	57.5	Aromatic Rings:	1
Heavy Atoms:	13	QED Weighted:	0.653

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.709	MDCK Permeability:	0.00001530
Pgp-inhibitor:	0.002	Pgp-substrate:	0.007
Human Intestinal Absorption (HIA):	0.007	20% Bioavailability (F20%):	0.186
30% Bioavailability (F30%):	0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.141	Plasma Protein Binding (PPB):	94.48%
Volume Distribution (VD):	0.585	Fu:	4.59%

ADMET: Metabolism

CYP1A2-inhibitor:	0.795	CYP1A2-substrate:	0.941
CYP2C19-inhibitor:	0.145	CYP2C19-substrate:	0.371
CYP2C9-inhibitor:	0.156	CYP2C9-substrate:	0.429
CYP2D6-inhibitor:	0.101	CYP2D6-substrate:	0.35
CYP3A4-inhibitor:	0.04	CYP3A4-substrate:	0.245

ADMET: Excretion

Clearance (CL):

11.716

Half-life (T1/2):

0.868

ADMET: Toxicity

hERG Blockers:	0.034	Human Hepatotoxicity (H-HT):	0.174
Drug-inuced Liver Injury (DILI):	0.155	AMES Toxicity:	0.029
Rat Oral Acute Toxicity:	0.231	Maximum Recommended Daily Dose:	0.628
Skin Sensitization:	0.904	Carcinogencity:	0.385
Eye Corrosion:	0.482	Eye Irritation:	0.936
Respiratory Toxicity:	0.149

*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
ENC004879		0.674			D0L5FY		0.264
ENC001748		0.592			D05FTJ		0.258
ENC004817		0.509			D09EBS		0.254
ENC001360		0.500			D05QDC		0.244
ENC001445		0.467			D0Y7PG		0.243
ENC002336		0.452			D0C4YC		0.240
ENC005230		0.452			D01WJL		0.240
ENC002391		0.447			D0H2ZW		0.237
ENC001359		0.422			D0JO3U		0.235
ENC002528		0.418			D0FA2O		0.231

*Note: the compound similarity was calculated by RDKIT.