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-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole
	Molecular Formula	C6H9N3O4
	IUPAC Name*	2-[2-(hydroxymethyl)-5-nitroimidazol-1-yl]ethanol
	SMILES	C1=C(N(C(=N1)CO)CCO)[N+](=O)[O-]
	InChI	InChI=1S/C6H9N3O4/c10-2-1-8-5(4-11)7-3-6(8)9(12)13/h3,10-11H,1-2,4H2
	InChIKey	AEHPOYAOLCAMIU-UHFFFAOYSA-N
	Synonyms	4812-40-2; 1-(2-hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole; Hydroxymetronidazole; Metronidazole-OH; Hydroxy Metronidazole; 2-[2-(hydroxymethyl)-5-nitroimidazol-1-yl]ethanol; 2-Hydroxymetronidazole; 2-(Hydroxymethyl)-5-nitro-1H-imidazole-1-ethanol; Metronidazole-hydroxy; 1H-Imidazole-1-ethanol, 2-(hydroxymethyl)-5-nitro-; 7RUI9488IL; 1-(2-Hydroxyethyl)-2-(hydroxymethyl)-5-nitroimidazole; Metronidazole-hydroxy 100 microg/mL in Acetonitrile; 2-(2-(Hydroxymethyl)-5-nitro-1H-imidazol-1-yl)ethanol; 2-[2-(hydroxymethyl)-5-nitro-1H-imidazol-1-yl]ethan-1-ol; 1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole (Hydroxymetronidazole); CCRIS 2148; BRN 0883934; UNII-7RUI9488IL; 2-hydroxymethylmetronidazole; Imidazole-1-ethanol, 2-hydroxymethyl-5-nitro-; Imidazole-1-ethanol, 2-(hydroxymethyl)-5-nitro-; 5-23-10-00558 (Beilstein Handbook Reference); CHEMBL3544702; SCHEMBL10920908; DTXSID20197426; CHEBI:166538; ZINC5116976; AKOS006283474; 20396 RP; AS-82869; DA-27682; RP 20396; RP-20396; HY-136440; CS-0129416; FT-0669858; FT-0669859; Q5955628; 2-[2-(hydroxymethyl)-5-nitro-imidazol-1-yl]ethanol; Metronidazole-OH, VETRANAL(TM), analytical standard; HYDROXYETHYL)-2-HYDROXYMETHYL-5-NITROIMIDAZOLE, 1-(2-; 1-(.BETA.-HYDROXYETHYL) 2-HYDROXYMETHYL-5-NITROIMIDAZOLE; Hydroxymetronidazole (1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole)
	CAS	4812-40-2
	PubChem CID	121858
	ChEMBL ID	CHEMBL3544702

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Azoles Subclass: Imidazoles Direct Parent: Nitroimidazoles	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:	187.15	ALogp:	-1.3
HBD:	2	HBA:	5
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	104.0	Aromatic Rings:	1
Heavy Atoms:	13	QED Weighted:	0.499

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.863	MDCK Permeability:	0.00288681
Pgp-inhibitor:	0	Pgp-substrate:	0.007
Human Intestinal Absorption (HIA):	0.017	20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.679	Plasma Protein Binding (PPB):	16.54%
Volume Distribution (VD):	0.74	Fu:	74.42%

ADMET: Metabolism

CYP1A2-inhibitor:	0.02	CYP1A2-substrate:	0.077
CYP2C19-inhibitor:	0.017	CYP2C19-substrate:	0.228
CYP2C9-inhibitor:	0.004	CYP2C9-substrate:	0.266
CYP2D6-inhibitor:	0.001	CYP2D6-substrate:	0.128
CYP3A4-inhibitor:	0.006	CYP3A4-substrate:	0.173

ADMET: Excretion

Clearance (CL):

3.47

Half-life (T1/2):

0.888

ADMET: Toxicity

hERG Blockers:	0.035	Human Hepatotoxicity (H-HT):	0.863
Drug-inuced Liver Injury (DILI):	0.956	AMES Toxicity:	0.975
Rat Oral Acute Toxicity:	0.018	Maximum Recommended Daily Dose:	0.014
Skin Sensitization:	0.316	Carcinogencity:	0.906
Eye Corrosion:	0.003	Eye Irritation:	0.101
Respiratory Toxicity:	0.056

*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
ENC000092		0.356			D0A2ZX		0.634
ENC003550		0.206			D0V5IW		0.408
ENC004198		0.203			D0O4SE		0.400
ENC000406		0.196			D0LJ6P		0.288
ENC006061		0.185			D07MUN		0.236
ENC000096		0.183			D07BYK		0.214
ENC002111		0.177			D05ARP		0.197
ENC001610		0.176			D0B5MP		0.194
ENC000255		0.174			D04XGT		0.187
ENC005655		0.174			D0P4MT		0.184

*Note: the compound similarity was calculated by RDKIT.