1,1,1-Trifluoro-N-(pyridin-2-yl)-N-((trifluoromethyl)sulfonyl)methanesulfonamide

Introduction

CAS No. :	145100-50-1	MDL No. :	MFCD00191834
Formula :	C7H4F6N2O4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DXLQEJHUQKKSRB-UHFFFAOYSA-N
M.W :	358.24	Pubchem ID :	534172
Synonyms :		Chemical Name :	1,1,1-Trifluoro-N-(pyridin-2-yl)-N-((trifluoromethyl)sulfonyl)methanesulfonamide

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	5
Num. H-bond acceptors :	11.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.75
TPSA :	101.17 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	2.32
Log Po/w (WLOGP) :	6.27
Log Po/w (MLOGP) :	-1.05
Log Po/w (SILICOS-IT) :	0.15
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.4
Solubility :	0.141 mg/ml ; 0.000394 mol/l
Class :	Soluble
Log S (Ali) :	-4.08
Solubility :	0.0296 mg/ml ; 0.0000826 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.94
Solubility :	0.411 mg/ml ; 0.00115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.71

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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