Calcium trifluoromethanesulfonate

Introduction

CAS No. :	55120-75-7	MDL No. :	MFCD00143911
Formula :	C2CaF6O6S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PUQLFUHLKNBKQQ-UHFFFAOYSA-L
M.W :	338.22	Pubchem ID :	2734307
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	12.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.59
TPSA :	131.16 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-31.88
Log Po/w (XLOGP3) :	0.64
Log Po/w (WLOGP) :	4.79
Log Po/w (MLOGP) :	-0.34
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	-4.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.21
Solubility :	2.09 mg/ml ; 0.00619 mol/l
Class :	Soluble
Log S (Ali) :	-2.97
Solubility :	0.363 mg/ml ; 0.00107 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.1
Solubility :	270.0 mg/ml ; 0.798 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.51

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3260
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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