1,4-Piperazinediethanesulfonic Acid Disodium Salt

Introduction

CAS No. :	76836-02-7	MDL No. :	MFCD00064349
Formula :	C8H16N2Na2O6S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GMHSTJRPSVFLMT-UHFFFAOYSA-L
M.W :	346.33	Pubchem ID :	173553
Synonyms :	PIPES disodium;1,4-Piperazinediethanesulfonic acid disodium	Chemical Name :	1,4-Piperazinediethanesulfonic Acid Disodium Salt

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.45
TPSA :	137.64 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-13.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-19.27
Log Po/w (XLOGP3) :	-6.71
Log Po/w (WLOGP) :	-0.91
Log Po/w (MLOGP) :	-1.25
Log Po/w (SILICOS-IT) :	-2.35
Consensus Log Po/w :	-6.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	2.64
Solubility :	150000.0 mg/ml ; 433.0 mol/l
Class :	Highly soluble
Log S (Ali) :	4.52
Solubility :	11500000.0 mg/ml ; 33200.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.03
Solubility :	371.0 mg/ml ; 1.07 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.1

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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