1-Methyl-2-(methylsulfonyl)-5-nitro-1H-imidazole

Introduction

CAS No. :	1615-53-8	MDL No. :	MFCD26407320
Formula :	C5H7N3O4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RSOPCRYPVDDVAX-UHFFFAOYSA-N
M.W :	205.19	Pubchem ID :	100595
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.4
TPSA :	106.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.54
Log Po/w (XLOGP3) :	-0.77
Log Po/w (WLOGP) :	0.81
Log Po/w (MLOGP) :	-0.24
Log Po/w (SILICOS-IT) :	-2.32
Consensus Log Po/w :	-0.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.78
Solubility :	34.1 mg/ml ; 0.166 mol/l
Class :	Very soluble
Log S (Ali) :	-0.98
Solubility :	21.4 mg/ml ; 0.104 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.5
Solubility :	65.3 mg/ml ; 0.318 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

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

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