Distigmine bromide

Introduction

CAS No. :	15876-67-2	MDL No. :	MFCD00867188
Formula :	C22H32Br2N4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GJHSNEVFXQVOHR-UHFFFAOYSA-L
M.W :	576.32	Pubchem ID :	27522
Synonyms :	Distigmine dibromide	Chemical Name :	3,3'-(((Hexane-1,6-diylbis(methylazanediyl))bis(carbonyl))bis(oxy))bis(1-methylpyridin-1-ium) bromide

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.45
Num. rotatable bonds :	13
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	134.22
TPSA :	66.84 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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-7.0
Log Po/w (XLOGP3) :	4.64
Log Po/w (WLOGP) :	-3.53
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	-0.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.76
Solubility :	0.00101 mg/ml ; 0.00000175 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.77
Solubility :	0.000979 mg/ml ; 0.0000017 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.46
Solubility :	0.0199 mg/ml ; 0.0000345 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.57

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P270-P273-P301+P310	UN#:	2811
Hazard Statements:	H300-H412	Packing Group:	Ⅱ
GHS Pictogram:

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