4-(N-(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)-N-(4-(trifluoromethoxy)benzyl)sulfamoyl)benzoic acid

Introduction

CAS No. :	1254205-52-1	MDL No. :	MFCD29049510
Formula :	C21H13ClF6N2O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IJGQFZYYEHCCIZ-UHFFFAOYSA-N
M.W :	554.85	Pubchem ID :	49783953
Synonyms :		Chemical Name :	4-(N-(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)-N-(4-(trifluoromethoxy)benzyl)sulfamoyl)benzoic acid

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.14
Num. rotatable bonds :	9
Num. H-bond acceptors :	12.0
Num. H-bond donors :	1.0
Molar Refractivity :	114.39
TPSA :	105.18 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) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.84
Log Po/w (XLOGP3) :	5.61
Log Po/w (WLOGP) :	9.09
Log Po/w (MLOGP) :	3.15
Log Po/w (SILICOS-IT) :	4.19
Consensus Log Po/w :	4.98

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-6.59
Solubility :	0.000143 mg/ml ; 0.000000257 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.58
Solubility :	0.0000145 mg/ml ; 0.0000000262 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.99
Solubility :	0.00000574 mg/ml ; 0.0000000104 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.35

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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