645-43-2 1-(2-(Azocan-1-yl)ethyl)guanidine sulfate

Introduction

CAS No. :	645-43-2	MDL No. :	MFCD00035403
Formula :	C10H24N4O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YUFWAVFNITUSHI-UHFFFAOYSA-N
M.W :	296.39	Pubchem ID :	86471
Synonyms :	Guanethidine monosulfate;Guanethidine (sulfate)	Chemical Name :	1-(2-(Azocan-1-yl)ethyl)guanidine sulfate

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	5.0
Molar Refractivity :	78.2
TPSA :	148.12 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) :	-10.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.16
Log Po/w (XLOGP3) :	-2.82
Log Po/w (WLOGP) :	0.78
Log Po/w (MLOGP) :	-0.54
Log Po/w (SILICOS-IT) :	0.56
Consensus Log Po/w :	-0.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.36
Solubility :	684.0 mg/ml ; 2.31 mol/l
Class :	Highly soluble
Log S (Ali) :	0.26
Solubility :	545.0 mg/ml ; 1.84 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.76
Solubility :	5.12 mg/ml ; 0.0173 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.78

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P301+P312+P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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