2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl benzoate

Introduction

CAS No. :	13182-89-3	MDL No. :	MFCD00693654
Formula :	C13H13N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CUUCCLJJOWSASK-UHFFFAOYSA-N
M.W :	275.26	Pubchem ID :	83213
Synonyms :	Benzoyl metronidazole;Metronidazole Benzoate	Chemical Name :	2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl benzoate

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.23
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.88
TPSA :	89.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	1.96
Log Po/w (WLOGP) :	1.96
Log Po/w (MLOGP) :	0.91
Log Po/w (SILICOS-IT) :	-0.09
Consensus Log Po/w :	1.35

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.79
Solubility :	0.444 mg/ml ; 0.00161 mol/l
Class :	Soluble
Log S (Ali) :	-3.47
Solubility :	0.0925 mg/ml ; 0.000336 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.19
Solubility :	0.177 mg/ml ; 0.000643 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine