1,1'-Sulfonyldiimidazole

Introduction

CAS No. :	7189-69-7	MDL No. :	MFCD00015893
Formula :	C6H6N4O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZLKNPIVTWNMMMH-UHFFFAOYSA-N
M.W :	198.20	Pubchem ID :	81609
Synonyms :		Chemical Name :	1,1'-Sulfonyldiimidazole

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.21
TPSA :	78.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.85
Log Po/w (XLOGP3) :	-0.23
Log Po/w (WLOGP) :	0.8
Log Po/w (MLOGP) :	-0.88
Log Po/w (SILICOS-IT) :	-1.56
Consensus Log Po/w :	-0.2

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.36
Solubility :	8.63 mg/ml ; 0.0435 mol/l
Class :	Very soluble
Log S (Ali) :	-0.95
Solubility :	22.0 mg/ml ; 0.111 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.87
Solubility :	26.8 mg/ml ; 0.135 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.76

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

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