Zinc(II) trifluoromethanesulfinate

Introduction

CAS No. :	39971-65-8	MDL No. :	MFCD25978123
Formula :	C2F6O4S2Zn	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UANOWFITUWBPCF-UHFFFAOYSA-L
M.W :	331.55	Pubchem ID :	14174735
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	10.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.22
TPSA :	118.68 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) :	-7.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-34.0
Log Po/w (XLOGP3) :	1.16
Log Po/w (WLOGP) :	5.02
Log Po/w (MLOGP) :	-0.13
Log Po/w (SILICOS-IT) :	1.62
Consensus Log Po/w :	-5.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	1.06 mg/ml ; 0.0032 mol/l
Class :	Soluble
Log S (Ali) :	-3.25
Solubility :	0.188 mg/ml ; 0.000566 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.18
Solubility :	221.0 mg/ml ; 0.667 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8
Precautionary Statements:	P302+P352-P304+P340+P312-P305+P351+P338+P310-P332+P313-P403+P233-P405-P501	UN#:	3261
Hazard Statements:	H315-H318-H335	Packing Group:	Ⅱ
GHS Pictogram:

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