Sodium 2-hydroxy-1-(4-(2-hydroxyethyl)piperazin-1-yl)propane-1-sulfonate

Introduction

CAS No. :	89648-37-3	MDL No. :	MFCD00070006
Formula :	C9H19N2NaO5S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JKPPLRCAXJSWBR-UHFFFAOYSA-M
M.W :	290.31	Pubchem ID :	71306762
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	67.89
TPSA :	112.52 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) :	-10.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-11.76
Log Po/w (XLOGP3) :	-4.09
Log Po/w (WLOGP) :	-1.83
Log Po/w (MLOGP) :	-1.58
Log Po/w (SILICOS-IT) :	-1.89
Consensus Log Po/w :	-4.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.27
Solubility :	5370.0 mg/ml ; 18.5 mol/l
Class :	Highly soluble
Log S (Ali) :	2.33
Solubility :	62100.0 mg/ml ; 214.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.84
Solubility :	2020.0 mg/ml ; 6.95 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.92

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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