4-(3-Bromo-4-fluorophenoxy)benzenesulfonamide

Introduction

CAS No. :	1551728-64-3	MDL No. :	MFCD25320340
Formula :	C12H9BrFNO3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HXZNEKCLASPKOG-UHFFFAOYSA-N
M.W :	346.17	Pubchem ID :	83235063
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.61
TPSA :	77.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	2.81
Log Po/w (WLOGP) :	4.53
Log Po/w (MLOGP) :	2.68
Log Po/w (SILICOS-IT) :	2.2
Consensus Log Po/w :	2.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.03
Solubility :	0.0326 mg/ml ; 0.0000942 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.1
Solubility :	0.0275 mg/ml ; 0.0000794 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.32
Solubility :	0.00167 mg/ml ; 0.00000483 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.46

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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