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	Dimetridazole
	Molecular Formula	C5H7N3O2
	IUPAC Name*	1,2-dimethyl-5-nitroimidazole
	SMILES	CC1=NC=C(N1C)[N+](=O)[O-]
	InChI	InChI=1S/C5H7N3O2/c1-4-6-3-5(7(4)2)8(9)10/h3H,1-2H3
	InChIKey	IBXPYPUJPLLOIN-UHFFFAOYSA-N
	Synonyms	dimetridazole; 1,2-Dimethyl-5-nitroimidazole; 551-92-8; 1,2-DIMETHYL-5-NITRO-1H-IMIDAZOLE; Dimetridazol; Emtryl; Emtrylvet; Emtrymix; Unizole Soluble; Dimetridazolum; 5-Nitro-1,2-dimethylimidazole; 1H-Imidazole, 1,2-dimethyl-5-nitro-; RP 8595; Dimetridazole free base; Alazol; NSC 226253; 1,2-dimethyl-5-nitro-imidazole; 8595 R.P.; Imidazole, 1,2-dimethyl-5-nitro-; NSC-226253; K59P7XNB8X; 551-92-8 (free base); NSC226253; Dimetridazole (INN); RP-8595; Dimetridazolo; DSSTox_CID_497; DIMETRIDAZOLE [INN]; DSSTox_RID_75623; DSSTox_GSID_20497; Dimetridazolo [DCIT]; Caswell No. 371A; Dimetridazole [INN:BAN]; Dimetridazol [INN-Spanish]; Dimetridazolum [INN-Latin]; CAS-551-92-8; CCRIS 997; EINECS 209-001-2; UNII-K59P7XNB8X; EPA Pesticide Chemical Code 371200; BRN 0130665; Demetridazole; Dimetrizadole; AI3-27217; component of Emtryl; MFCD00047046; DIMETRIDAZOLE [MI]; Alazol [veterinary] (TN); SCHEMBL63278; 5-23-05-00058 (Beilstein Handbook Reference); CHEMBL38938; DIMETRIDAZOLE [MART.]; Imidazole,2-dimethyl-5-nitro-; ZINC1307; DTXSID5020497; 1, 2-Dimethyl-5-nitroimidazole; CHEBI:141155; 1H-Imidazole,2-dimethyl-5-nitro-; ACT06679; HY-B1244; WLN: T5N CNJ A1 B1 ENW; Tox21_113657; Tox21_201618; Tox21_302989; BBL028012; s5541; STL259130; AKOS000121461; AM87060; CCG-266155; CS-4956; NCGC00249084-01; NCGC00249084-02; NCGC00256615-01; NCGC00259167-01; (1R,3S)-(-)-CAMPHORICANHYDRIDE; AC-12771; D1564; D4081; EU-0033396; FT-0606425; FT-0667567; Dimetridazole 1000 microg/mL in Acetonitrile; EN300-21183; D07855; D78134; A830512; Dimetridazole, VETRANAL(TM), analytical standard; SR-01000944778; Q5277356; SR-01000944778-1; W-105582; W-205401; Z104493616; 1,2-dimethyl-5-nitroimidazole; dimetridazole; 1,2-dimethyl-5-nitro-1h-imidazole
	CAS	551-92-8
	PubChem CID	3090
	ChEMBL ID	CHEMBL38938

*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:	141.13	ALogp:	0.1
HBD:	0	HBA:	3
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	63.6	Aromatic Rings:	1
Heavy Atoms:	10	QED Weighted:	0.433

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.059	MDCK Permeability:	0.00019199
Pgp-inhibitor:	0	Pgp-substrate:	0.014
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.002
30% Bioavailability (F30%):	0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.892	Plasma Protein Binding (PPB):	26.70%
Volume Distribution (VD):	1.206	Fu:	64.21%

ADMET: Metabolism

CYP1A2-inhibitor:	0.08	CYP1A2-substrate:	0.91
CYP2C19-inhibitor:	0.036	CYP2C19-substrate:	0.744
CYP2C9-inhibitor:	0.007	CYP2C9-substrate:	0.693
CYP2D6-inhibitor:	0.004	CYP2D6-substrate:	0.614
CYP3A4-inhibitor:	0.006	CYP3A4-substrate:	0.539

ADMET: Excretion

Clearance (CL):

7.184

Half-life (T1/2):

0.521

ADMET: Toxicity

hERG Blockers:	0.024	Human Hepatotoxicity (H-HT):	0.917
Drug-inuced Liver Injury (DILI):	0.438	AMES Toxicity:	0.971
Rat Oral Acute Toxicity:	0.267	Maximum Recommended Daily Dose:	0.043
Skin Sensitization:	0.803	Carcinogencity:	0.976
Eye Corrosion:	0.05	Eye Irritation:	0.278
Respiratory Toxicity:	0.167

*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
ENC000871		0.356			D0V5IW		0.538
ENC000599		0.231			D0A2ZX		0.526
ENC001348		0.222			D0O4SE		0.447
ENC000657		0.216			D0S1NZ		0.222
ENC001061		0.200			D0F8RA		0.220
ENC001381		0.196			D0I0DS		0.220
ENC000034		0.191			D07QCE		0.212
ENC000577		0.186			D0B3HD		0.212
ENC001398		0.183			D0N0OU		0.209
ENC002316		0.178			D0LJ6P		0.196

*Note: the compound similarity was calculated by RDKIT.