Iron(III) trifluoromethanesulfonate

Introduction

CAS No. :	63295-48-7	MDL No. :	MFCD15144785
Formula :	C3F9FeO9S3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OSHOQERNFGVVRH-UHFFFAOYSA-K
M.W :	503.05	Pubchem ID :	11656316
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 :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-34.0
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 :	-4.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.37
Solubility :	0.214 mg/ml ; 0.000425 mol/l
Class :	Soluble
Log S (Ali) :	-4.69
Solubility :	0.0103 mg/ml ; 0.0000204 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-0.1
Solubility :	401.0 mg/ml ; 0.798 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.59

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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