(S)-((2-Amino-4-(methylthio)butanoyl)oxy)zinc(II) hydrogensulfate

Introduction

CAS No. :	56329-42-1	MDL No. :	MFCD04118310
Formula :	C5H11NO6S2Zn	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	310.68	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.05
TPSA :	163.43 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) :	-10.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-3.43
Log Po/w (WLOGP) :	0.16
Log Po/w (MLOGP) :	-1.45
Log Po/w (SILICOS-IT) :	-0.87
Consensus Log Po/w :	-1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.72
Solubility :	1650.0 mg/ml ; 5.31 mol/l
Class :	Highly soluble
Log S (Ali) :	0.58
Solubility :	1170.0 mg/ml ; 3.77 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.8
Solubility :	49.7 mg/ml ; 0.16 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.23

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

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