3-(N-Benzylsulfamoyl)-4-bromo-N-(4-bromophenyl)benzamide

Introduction

CAS No. :	312756-74-4	MDL No. :	MFCD00348720
Formula :	C20H16Br2N2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SWKAVEUTKGKHSR-UHFFFAOYSA-N
M.W :	524.23	Pubchem ID :	1039737
Synonyms :		Chemical Name :	3-(N-Benzylsulfamoyl)-4-bromo-N-(4-bromophenyl)benzamide

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.05
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	116.44
TPSA :	83.65 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	4.6
Log Po/w (WLOGP) :	5.68
Log Po/w (MLOGP) :	4.06
Log Po/w (SILICOS-IT) :	3.96
Consensus Log Po/w :	4.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.0
Solubility :	0.000522 mg/ml ; 0.000000996 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.08
Solubility :	0.000435 mg/ml ; 0.000000829 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.31
Solubility :	0.000000256 mg/ml ; 0.0000000005 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.82

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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