Trifluoromethanesulfonamide

Introduction

CAS No. :	421-85-2	MDL No. :	MFCD00068714
Formula :	CH2F3NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KAKQVSNHTBLJCH-UHFFFAOYSA-N
M.W :	149.09	Pubchem ID :	79001
Synonyms :		Chemical Name :	Trifluoromethanesulfonamide

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	18.78
TPSA :	68.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.54
Log Po/w (XLOGP3) :	0.14
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	-1.2
Log Po/w (SILICOS-IT) :	1.99
Consensus Log Po/w :	0.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.79
Solubility :	24.4 mg/ml ; 0.163 mol/l
Class :	Very soluble
Log S (Ali) :	-1.14
Solubility :	10.9 mg/ml ; 0.0731 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.31
Solubility :	72.5 mg/ml ; 0.486 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

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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