Sodium 2-(4-(2-hydroxyethyl)piperazin-1-yl)ethanesulfonate

Introduction

CAS No. :	75277-39-3	MDL No. :	MFCD00036463
Formula :	C8H17N2NaO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RDZTWEVXRGYCFV-UHFFFAOYSA-M
M.W :	260.29	Pubchem ID :	2724248
Synonyms :		Chemical Name :	Sodium 2-(4-(2-hydroxyethyl)piperazin-1-yl)ethanesulfonate

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.92
TPSA :	92.29 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) :	-10.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-10.38
Log Po/w (XLOGP3) :	-4.0
Log Po/w (WLOGP) :	-1.54
Log Po/w (MLOGP) :	-1.1
Log Po/w (SILICOS-IT) :	-1.33
Consensus Log Po/w :	-3.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.4
Solubility :	6480.0 mg/ml ; 24.9 mol/l
Class :	Highly soluble
Log S (Ali) :	2.66
Solubility :	119000.0 mg/ml ; 459.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.06
Solubility :	225.0 mg/ml ; 0.863 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.87

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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