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-Hydroxy-1-methyl-2-quinolone
	Molecular Formula	C10H9NO2
	IUPAC Name*	4-hydroxy-1-methylquinolin-2-one
	SMILES	CN1C2=CC=CC=C2C(=CC1=O)O
	InChI	InChI=1S/C10H9NO2/c1-11-8-5-3-2-4-7(8)9(12)6-10(11)13/h2-6,12H,1H3
	InChIKey	RTNPPPQVXREFKX-UHFFFAOYSA-N
	Synonyms	4-Hydroxy-1-methyl-2-quinolone; 1677-46-9; 4-Hydroxy-1-methyl-2(1H)-quinolone; 4-hydroxy-1-methylquinolin-2(1H)-one; 4-Hydroxy-1-methylcarbostyril; 1-Methyl-4-hydroxycarbostyril; 2(1H)-Quinolinone, 4-hydroxy-1-methyl-; 4-Hydroxy-N-methylcarbostyril; 4-Hydroxy-1-methyl-2(1H)-quinolinone; CARBOSTYRIL, 4-HYDROXY-1-METHYL-; 1-Methyl-4-hydroxy-2-chinolon; 4-hydroxy-1-methylquinolin-2-one; N-Methyl-4-hydroxykarbostyril; 1-Methyl-4-hydroxy-2-chinolinon; NSC 39973; NSC39973; N-Methyl-4-hydroxykarbostyril [Czech]; 1-Methyl-4-hydroxy-2-chinolon [Czech]; V713CAW761; MFCD00024052; NSC-39973; 1-methyl-4-hydroxy-2(1H)-quinolinone; 4-HYDROXY-1-METHYL-1H-2-QUINOLINONE; N-Methyl-4-hydroxykarbostyril (CZECH); 1-Methyl-4-hydroxy-2-chinolon (CZECH); 4-hydroxy-1-methyl-1,2-dihydroquinolin-2-one; EINECS 216-830-3; 4-Hydroxy-1-methyl-1H-quinolin-2-one; 4-HYDROXY-N-METHYL-2-QUINOLONE; BRN 1528990; 1-Methyl-4-hydroxy-2-chinolinon [Czech]; 2(1H)-Quinolinone,4-hydroxy-1-methyl-; Maybridge1_002182; Oprea1_834130; 5-21-12-00311 (Beilstein Handbook Reference); SCHEMBL835056; UNII-V713CAW761; 4-Hydroxy-1-methyl carbostyril; CHEMBL2022051; DTXSID0061874; SCHEMBL13143143; 1-methyl-4-hydroxy-2-quinolone; HMS547L04; WLN: T66 BNVJ B1 EQ; n-methyl-4-hydroxy-2-quinolinone; 4-hydroxy-1-methyl-2-quinolinone; 4-hydroxy-1-methyl-quinolin-2-one; ALBB-019832; BBL036914; STK327478; STL514059; ZINC18190627; AKOS000121455; AKOS037491726; ZINC103644054; SDCCGMLS-0065887.P001; 1-methyl-4-hydroxyquinolin-2(1H)-one; 2-hydroxy-1-methylquinolin-4(1H)-one; N-METHYL-4-HYDROXYQUINOL-2-ONE; UPCMLD0ENAT5889157:001; 1-METHYL-4-HYDROXYQUINOLIN-2-ONE; 4-HYDROXY-N-METHYL-2-QUINOLINONE; NS-01441; DB-043712; CS-0131691; EU-0087440; FT-0618613; M1009; 4-Hydroxy-1-methyl-2(1H)-quinolone, 98%; 4-HYDROXY-1-METHYLQUINOLINE-2(1H)-ONE; AB00694265-02; A810900; W-109693; 1-METHYL-2-OXO-1,2-DIHYDRO-4-HYDROXYQUINOLINE
	CAS	1677-46-9
	PubChem CID	54686436
	ChEMBL ID	CHEMBL2022051

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Quinolines and derivative Subclass: Quinolones and derivative Direct Parent: Hydroxyquinolones	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:	175.18	ALogp:	0.9
HBD:	1	HBA:	2
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	40.5	Aromatic Rings:	2
Heavy Atoms:	13	QED Weighted:	0.662

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.763	MDCK Permeability:	0.00002330
Pgp-inhibitor:	0.001	Pgp-substrate:	0.011
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.013
30% Bioavailability (F30%):	0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.905	Plasma Protein Binding (PPB):	83.44%
Volume Distribution (VD):	0.858	Fu:	10.49%

ADMET: Metabolism

CYP1A2-inhibitor:	0.961	CYP1A2-substrate:	0.936
CYP2C19-inhibitor:	0.185	CYP2C19-substrate:	0.542
CYP2C9-inhibitor:	0.076	CYP2C9-substrate:	0.813
CYP2D6-inhibitor:	0.034	CYP2D6-substrate:	0.821
CYP3A4-inhibitor:	0.037	CYP3A4-substrate:	0.25

ADMET: Excretion

Clearance (CL):

8.65

Half-life (T1/2):

0.642

ADMET: Toxicity

hERG Blockers:	0.012	Human Hepatotoxicity (H-HT):	0.089
Drug-inuced Liver Injury (DILI):	0.11	AMES Toxicity:	0.792
Rat Oral Acute Toxicity:	0.076	Maximum Recommended Daily Dose:	0.322
Skin Sensitization:	0.625	Carcinogencity:	0.851
Eye Corrosion:	0.044	Eye Irritation:	0.959
Respiratory Toxicity:	0.799

*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
ENC002806		0.522			D06GKN		0.356
ENC002158		0.431			D0K7WK		0.356
ENC001042		0.407			D07HBX		0.340
ENC004686		0.394			D06BYV		0.339
ENC004693		0.394			D02WCI		0.333
ENC004684		0.382			D03GET		0.333
ENC002793		0.382			D08EOD		0.328
ENC000028		0.381			D06DLI		0.327
ENC002566		0.379			D06IXT		0.323
ENC001367		0.377			D0B1FE		0.317

*Note: the compound similarity was calculated by RDKIT.