N-(4-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)phenyl)thiophene-2-sulfonamide

Introduction

CAS No. :	293753-05-6	MDL No. :	MFCD02724814
Formula :	C13H9F6NO3S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LZWUNZRMANFRAO-UHFFFAOYSA-N
M.W :	405.34	Pubchem ID :	2360837
Synonyms :		Chemical Name :	N-(4-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)phenyl)thiophene-2-sulfonamide

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.23
Num. rotatable bonds :	6
Num. H-bond acceptors :	9.0
Num. H-bond donors :	2.0
Molar Refractivity :	77.44
TPSA :	103.02 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	3.66
Log Po/w (WLOGP) :	7.16
Log Po/w (MLOGP) :	2.02
Log Po/w (SILICOS-IT) :	3.64
Consensus Log Po/w :	3.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.59
Solubility :	0.0105 mg/ml ; 0.0000258 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.51
Solubility :	0.00125 mg/ml ; 0.00000307 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.32
Solubility :	0.00192 mg/ml ; 0.00000474 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.68

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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