1,4-Diazabicyclo[2.2.2]octane-1,4-diium-1,4-disulfinate

Introduction

CAS No. :	119752-83-9	MDL No. :	MFCD22377802
Formula :	C6H12N2O4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RWISEVUOFYXWFO-UHFFFAOYSA-N
M.W :	240.30	Pubchem ID :	75176251
Synonyms :	DABSO	Chemical Name :	1,4-Diazabicyclo[2.2.2]octane-1,4-diium-1,4-disulfinate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.46
TPSA :	118.68 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) :	-8.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-3.49
Log Po/w (XLOGP3) :	-1.05
Log Po/w (WLOGP) :	-0.79
Log Po/w (MLOGP) :	-8.34
Log Po/w (SILICOS-IT) :	-3.85
Consensus Log Po/w :	-3.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.54
Solubility :	69.9 mg/ml ; 0.291 mol/l
Class :	Very soluble
Log S (Ali) :	-0.95
Solubility :	26.7 mg/ml ; 0.111 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.54
Solubility :	68.7 mg/ml ; 0.286 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.63

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210-P261-P273-P305+P351+P338	UN#:	1325
Hazard Statements:	H228-H302-H315-H319-H335-H412	Packing Group:	Ⅱ
GHS Pictogram:

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