3-Bromo-1-(dimethylsulfamoyl)pyrazole

Introduction

CAS No. :	500011-84-7	MDL No. :	MFCD19442786
Formula :	C5H8BrN3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PYBWMCRVFDXECL-UHFFFAOYSA-N
M.W :	254.11	Pubchem ID :	21071281
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.86
TPSA :	63.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	0.84
Log Po/w (WLOGP) :	1.38
Log Po/w (MLOGP) :	0.73
Log Po/w (SILICOS-IT) :	-0.9
Consensus Log Po/w :	0.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.12
Solubility :	1.92 mg/ml ; 0.00757 mol/l
Class :	Soluble
Log S (Ali) :	-1.76
Solubility :	4.44 mg/ml ; 0.0175 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.3
Solubility :	12.6 mg/ml ; 0.0498 mol/l
Class :	Soluble

Medicinal Chemistry

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

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:

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