3,3'-(Piperazine-1,4-diyl)bis(2-hydroxypropane-1-sulfonic acid)

Introduction

CAS No. :	68189-43-5	MDL No. :	MFCD00038350
Formula :	C10H22N2O8S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LVQFQZZGTZFUNF-UHFFFAOYSA-N
M.W :	362.42	Pubchem ID :	109211
Synonyms :		Chemical Name :	3,3'-(Piperazine-1,4-diyl)bis(2-hydroxypropane-1-sulfonic acid)

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	10.0
Num. H-bond donors :	4.0
Molar Refractivity :	85.09
TPSA :	172.44 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-14.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.4
Log Po/w (XLOGP3) :	-7.95
Log Po/w (WLOGP) :	-1.5
Log Po/w (MLOGP) :	-2.18
Log Po/w (SILICOS-IT) :	-3.12
Consensus Log Po/w :	-3.03

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	3.45
Solubility :	1020000.0 mg/ml ; 2820.0 mol/l
Class :	Highly soluble
Log S (Ali) :	5.08
Solubility :	43300000.0 mg/ml ; 119000.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.12
Solubility :	4770.0 mg/ml ; 13.2 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.87

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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