N-(4-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide

Introduction

CAS No. :	293754-55-9	MDL No. :	MFCD03412028
Formula :	C17H12F9NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SGIWFELWJPNFDH-UHFFFAOYSA-N
M.W :	481.33	Pubchem ID :	447912
Synonyms :		Chemical Name :	N-(4-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	8
Num. H-bond acceptors :	12.0
Num. H-bond donors :	1.0
Molar Refractivity :	89.46
TPSA :	65.99 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.84
Log Po/w (XLOGP3) :	4.94
Log Po/w (WLOGP) :	9.51
Log Po/w (MLOGP) :	3.65
Log Po/w (SILICOS-IT) :	3.94
Consensus Log Po/w :	4.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.69
Solubility :	0.000972 mg/ml ; 0.00000202 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.06
Solubility :	0.000416 mg/ml ; 0.000000865 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.56
Solubility :	0.000134 mg/ml ; 0.000000278 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.66

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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