Sodium 2-((2-aminoethyl)amino)ethanesulfonate(50% in H2O)

Introduction

CAS No. :	34730-59-1	MDL No. :	MFCD09838703
Formula :	C4H11N2NaO3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VRRABDXZDGRGPC-UHFFFAOYSA-M
M.W :	190.20	Pubchem ID :	23686675
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	35.54
TPSA :	103.63 Ų

Pharmacokinetics

GI absorption :	High
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) :	-10.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-10.97
Log Po/w (XLOGP3) :	-4.54
Log Po/w (WLOGP) :	-0.84
Log Po/w (MLOGP) :	-1.37
Log Po/w (SILICOS-IT) :	-1.59
Consensus Log Po/w :	-3.86

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	2.17
Solubility :	28200.0 mg/ml ; 148.0 mol/l
Class :	Highly soluble
Log S (Ali) :	2.98
Solubility :	183000.0 mg/ml ; 963.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.54
Solubility :	55.4 mg/ml ; 0.291 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

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

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