5-(Phenylsulfonyl)-N-(piperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide

Introduction

CAS No. :	915759-45-4	MDL No. :	MFCD18206894
Formula :	C18H19F3N2O4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ITBGJNVZJBVPLJ-UHFFFAOYSA-N
M.W :	448.48	Pubchem ID :	16727102
Synonyms :		Chemical Name :	5-(Phenylsulfonyl)-N-(piperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	9.0
Num. H-bond donors :	2.0
Molar Refractivity :	103.11
TPSA :	109.1 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	5.5
Log Po/w (MLOGP) :	2.37
Log Po/w (SILICOS-IT) :	2.14
Consensus Log Po/w :	2.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.23
Solubility :	0.0267 mg/ml ; 0.0000595 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.63
Solubility :	0.0104 mg/ml ; 0.0000232 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.79
Solubility :	0.0000729 mg/ml ; 0.000000163 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.18

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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