Zinc(II) benzenesulfinate dihydrate

Introduction

CAS No. :	47163-75-7	MDL No. :	MFCD09702505
Formula :	C12H14O6S2Zn	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	383.78	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	73.44
TPSA :	125.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	3.98
Log Po/w (MLOGP) :	0.51
Log Po/w (SILICOS-IT) :	-3.71
Consensus Log Po/w :	0.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.46
Solubility :	0.134 mg/ml ; 0.00035 mol/l
Class :	Soluble
Log S (Ali) :	-4.17
Solubility :	0.0258 mg/ml ; 0.0000673 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.72
Solubility :	0.00738 mg/ml ; 0.0000192 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.37

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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