Zinc Pyrithione

Introduction

CAS No. :	13463-41-7	MDL No. :	MFCD00067336
Formula :	C10H8N2O2S2Zn	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OTPSWLRZXRHDNX-UHFFFAOYSA-L
M.W :	317.72	Pubchem ID :	26041
Synonyms :	OM-1563

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.92
TPSA :	101.52 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.37
Log Po/w (WLOGP) :	1.75
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	-1.07
Consensus Log Po/w :	0.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.372 mg/ml ; 0.00117 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.25 mg/ml ; 0.000786 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.8
Solubility :	5.01 mg/ml ; 0.0158 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.27

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P273-P280-P301+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H318-H410	Packing Group:	Ⅱ
GHS Pictogram:

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