1-(4-Aminobutyl)guanidine sulfate

Introduction

CAS No. :	2482-00-0	MDL No. :	MFCD00013109
Formula :	C5H16N4O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PTAYFGHRDOMJGC-UHFFFAOYSA-N
M.W :	228.27	Pubchem ID :	2794990
Synonyms :	Agmatine (sulfate);NIH 11035	Chemical Name :	1-(4-Aminobutyl)guanidine sulfate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	6.0
Molar Refractivity :	52.18
TPSA :	170.9 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) :	-11.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.34
Log Po/w (XLOGP3) :	-4.83
Log Po/w (WLOGP) :	-0.36
Log Po/w (MLOGP) :	-1.83
Log Po/w (SILICOS-IT) :	-0.96
Consensus Log Po/w :	-1.67

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	2.12
Solubility :	29900.0 mg/ml ; 131.0 mol/l
Class :	Highly soluble
Log S (Ali) :	1.87
Solubility :	17000.0 mg/ml ; 74.5 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.89
Solubility :	29.5 mg/ml ; 0.129 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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