2,2,3,3-Tetrafluorobutane-1,4-diyl bis(trifluoromethanesulfonate)

Introduction

CAS No. :	159760-17-5	MDL No. :	MFCD27996794
Formula :	C6H4F10O6S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JYJOPNQTICQFGE-UHFFFAOYSA-N
M.W :	426.21	Pubchem ID :	14943853
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	9
Num. H-bond acceptors :	16.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.72
TPSA :	103.5 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	2.83
Log Po/w (WLOGP) :	8.35
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	2.08
Consensus Log Po/w :	3.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.67
Solubility :	0.0908 mg/ml ; 0.000213 mol/l
Class :	Soluble
Log S (Ali) :	-4.66
Solubility :	0.00929 mg/ml ; 0.0000218 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.91
Solubility :	0.528 mg/ml ; 0.00124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.17

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P261-P264-P270-P271-P280-P302+P352-P304+P340-P308+P313-P310-P330-P361-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H331-H341	Packing Group:	Ⅲ
GHS Pictogram:

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