1-((5-Bromothiophen-2-yl)sulfonyl)-1H-pyrazole

Introduction

CAS No. :	902688-24-8	MDL No. :	MFCD05117319
Formula :	C7H5BrN2O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MLRBBGFHILYDBK-UHFFFAOYSA-N
M.W :	293.16	Pubchem ID :	3237735
Synonyms :		Chemical Name :	1-((5-Bromothiophen-2-yl)sulfonyl)-1H-pyrazole

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.87
TPSA :	88.58 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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	2.5
Log Po/w (WLOGP) :	3.02
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	2.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.63
Solubility :	0.0689 mg/ml ; 0.000235 mol/l
Class :	Soluble
Log S (Ali) :	-4.01
Solubility :	0.0289 mg/ml ; 0.0000987 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.97
Solubility :	0.317 mg/ml ; 0.00108 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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