4-Bromo-N-(tert-butyl)-3-(trifluoromethyl)benzenesulfonamide

Introduction

CAS No. :	1020253-06-8	MDL No. :	MFCD09972162
Formula :	C11H13BrF3NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LOERVVBCAYSQDS-UHFFFAOYSA-N
M.W :	360.19	Pubchem ID :	46738716
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.5
TPSA :	54.55 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) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	3.45
Log Po/w (WLOGP) :	5.78
Log Po/w (MLOGP) :	3.23
Log Po/w (SILICOS-IT) :	2.9
Consensus Log Po/w :	3.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.22
Solubility :	0.0219 mg/ml ; 0.0000608 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.28
Solubility :	0.019 mg/ml ; 0.0000529 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.28
Solubility :	0.00191 mg/ml ; 0.0000053 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310+P330-P405-P501	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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