1-Methyl-2-((4-(methylthio)phenoxy)methyl)-5-nitro-1H-imidazole

Introduction

CAS No. :	59729-37-2	MDL No. :	MFCD00866607
Formula :	C12H13N3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MIWWSGDADVMLTG-UHFFFAOYSA-N
M.W :	279.31	Pubchem ID :	68792
Synonyms :	HOE 239;Fexinidazole Winthrop	Chemical Name :	1-Methyl-2-((4-(methylthio)phenoxy)methyl)-5-nitro-1H-imidazole

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.25
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.01
TPSA :	98.17 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) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	2.5
Log Po/w (WLOGP) :	2.48
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	0.22
Consensus Log Po/w :	1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.25
Solubility :	0.159 mg/ml ; 0.000569 mol/l
Class :	Soluble
Log S (Ali) :	-4.21
Solubility :	0.0173 mg/ml ; 0.0000621 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.33
Solubility :	0.129 mg/ml ; 0.000462 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.64

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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