N-(5-(N-(4-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)phenyl)sulfamoyl)-4-methylthiazol-2-yl)aceta

Introduction

CAS No. :	1335106-03-0	MDL No. :	MFCD23160036
Formula :	C15H13F6N3O4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OZBSSKGBKHOLGA-UHFFFAOYSA-N
M.W :	477.40	Pubchem ID :	44241473
Synonyms :		Chemical Name :	N-(5-(N-(4-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)phenyl)sulfamoyl)-4-methylthiazol-2-yl)acetamide

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.33
Num. rotatable bonds :	8
Num. H-bond acceptors :	11.0
Num. H-bond donors :	3.0
Molar Refractivity :	94.51
TPSA :	145.01 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) :	-7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	2.92
Log Po/w (WLOGP) :	6.63
Log Po/w (MLOGP) :	0.66
Log Po/w (SILICOS-IT) :	3.35
Consensus Log Po/w :	3.05

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	2.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.38
Solubility :	0.0198 mg/ml ; 0.0000414 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.63
Solubility :	0.00113 mg/ml ; 0.00000236 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.66
Solubility :	0.00105 mg/ml ; 0.00000221 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.34

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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