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-Hydroxy-4-methylpyrimidine
	Molecular Formula	C5H6N2O
	IUPAC Name*	6-methyl-1H-pyrimidin-2-one
	SMILES	CC1=CC=NC(=O)N1
	InChI	InChI=1S/C5H6N2O/c1-4-2-3-6-5(8)7-4/h2-3H,1H3,(H,6,7,8)
	InChIKey	AHHHDTLXONDKQF-UHFFFAOYSA-N
	Synonyms	4-methylpyrimidin-2-ol; 2-Hydroxy-4-methylpyrimidine; 15231-48-8; 4-methyl-1,2-dihydropyrimidin-2-one; 4-METHYLPYRIMIDIN-2(1H)-ONE; 6-methyl-1H-pyrimidin-2-one; 4-methyl-2-pyrimidinol; 4-Methyl-2(1H)-pyrimidinone; 6-Methylpyrimidin-2(1H)-one; 15231-67-1; 2(1H)-Pyrimidinone, 4-methyl-; 4-methylpyrimid-2-one; 6-Methyl-2-pyrimidone; 6-methyl-2-pyrimidinone; 2PYRIMIDONE4METHYL; 4-Methyl-pyrimidin-2-ol; hydroxy-6-methylpyrimidine; 2-Pyrimidinol, 4-methyl-; 4-Methylpyrimidin-2-ol HCl; 4-Methyl-2-hydroxypyrimidine; SCHEMBL501750; 4-Methyl-5H-pyrimidin-2-one; 2(1H)-Pyrimidinone,4-methyl-; 4-METHYLPYRIMIDIN-2-ONE; SCHEMBL10325788; AHHHDTLXONDKQF-UHFFFAOYSA-; DTXSID70878778; 4-Methyl-2-oxo-(1H)-pyrimidine; ACT08959; ALBB-016443; NSC 1588; EINECS 226-306-6; MFCD00044500; MFCD09991726; ZINC18084478; AKOS002337540; AKOS006230604; PB19074; 2-pyrimidinol, 4-methyl-, hydrochloride; AM803253; AS-50692; SY073173; 4-methyl-3H-pyrimidin-2-one Hydrochloride; DB-081949; CS-0037723; FT-0648931; EN300-66580; P10883; W10295; AC-907/30003036; W-201357; Z1065584884
	CAS	5348-51-6
	PubChem CID	407091
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Diazines Subclass: Pyrimidines and pyrimidin Direct Parent: Pyrimidones	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:	110.11	ALogp:	-1.4
HBD:	1	HBA:	1
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	41.5	Aromatic Rings:	1
Heavy Atoms:	8	QED Weighted:	0.528

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.466	MDCK Permeability:	0.00001850
Pgp-inhibitor:	0	Pgp-substrate:	0.016
Human Intestinal Absorption (HIA):	0.013	20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.604	Plasma Protein Binding (PPB):	33.03%
Volume Distribution (VD):	0.839	Fu:	68.06%

ADMET: Metabolism

CYP1A2-inhibitor:	0.034	CYP1A2-substrate:	0.906
CYP2C19-inhibitor:	0.046	CYP2C19-substrate:	0.061
CYP2C9-inhibitor:	0.008	CYP2C9-substrate:	0.243
CYP2D6-inhibitor:	0.015	CYP2D6-substrate:	0.155
CYP3A4-inhibitor:	0.006	CYP3A4-substrate:	0.18

ADMET: Excretion

Clearance (CL):

7.341

Half-life (T1/2):

0.826

ADMET: Toxicity

hERG Blockers:	0.016	Human Hepatotoxicity (H-HT):	0.709
Drug-inuced Liver Injury (DILI):	0.949	AMES Toxicity:	0.02
Rat Oral Acute Toxicity:	0.121	Maximum Recommended Daily Dose:	0.026
Skin Sensitization:	0.408	Carcinogencity:	0.782
Eye Corrosion:	0.022	Eye Irritation:	0.959
Respiratory Toxicity:	0.052

*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
ENC000721		0.308			D0S5WG		0.314
ENC000440		0.258			D0Y9ZE		0.241
ENC000065		0.257			D0P0HB		0.238
ENC000178		0.244			D0N0OU		0.231
ENC003235		0.244			D03ZBN		0.226
ENC000063		0.243			D0L7UQ		0.222
ENC000292		0.243			D02NJA		0.219
ENC000577		0.237			D0O2EM		0.215
ENC005053		0.236			D04KYY		0.214
ENC001342		0.225			D0S1NZ		0.214

*Note: the compound similarity was calculated by RDKIT.