4-(4-Bromophenoxy)benzenesulfonamide

Introduction

CAS No. :	860515-97-5	MDL No. :	MFCD11213228
Formula :	C12H10BrNO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HJMZIVOZXGSMNO-UHFFFAOYSA-N
M.W :	328.18	Pubchem ID :	43164736
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.65
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 :	No
Log Kp (skin permeation) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	2.89
Log Po/w (WLOGP) :	3.97
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	2.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.99
Solubility :	0.0335 mg/ml ; 0.000102 mol/l
Class :	Soluble
Log S (Ali) :	-4.18
Solubility :	0.0215 mg/ml ; 0.0000656 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.05
Solubility :	0.00295 mg/ml ; 0.00000897 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.29

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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