2-(4-(2-Hydroxyethyl)piperazin-1-yl)ethanesulfonic acid

Introduction

CAS No. :	7365-45-9	MDL No. :	MFCD00006158
Formula :	C8H18N2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JKMHFZQWWAIEOD-UHFFFAOYSA-N
M.W :	238.30	Pubchem ID :	23831
Synonyms :		Chemical Name :	2-(4-(2-Hydroxyethyl)piperazin-1-yl)ethanesulfonic acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	63.78
TPSA :	89.46 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) :	-10.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.79
Log Po/w (XLOGP3) :	-4.0
Log Po/w (WLOGP) :	-1.2
Log Po/w (MLOGP) :	-1.1
Log Po/w (SILICOS-IT) :	-1.33
Consensus Log Po/w :	-1.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.53
Solubility :	8120.0 mg/ml ; 34.1 mol/l
Class :	Highly soluble
Log S (Ali) :	2.72
Solubility :	125000.0 mg/ml ; 526.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.06
Solubility :	206.0 mg/ml ; 0.863 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.84

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

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