Aluminum tris(trifluoromethanesulfonate)

Introduction

CAS No. :	74974-61-1	MDL No. :	MFCD00143596
Formula :	C3AlF9O9S3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FKOASGGZYSYPBI-UHFFFAOYSA-K
M.W :	474.19	Pubchem ID :	2737634
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	18.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.39
TPSA :	196.74 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.97
Log Po/w (WLOGP) :	7.18
Log Po/w (MLOGP) :	-0.35
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	2.01

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	2.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.19
Solubility :	0.304 mg/ml ; 0.000641 mol/l
Class :	Soluble
Log S (Ali) :	-4.69
Solubility :	0.0097 mg/ml ; 0.0000204 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-0.1
Solubility :	378.0 mg/ml ; 0.798 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.53

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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