3-(Bis(2-hydroxyethyl)amino)-2-hydroxypropane-1-sulfonic acid

Introduction

CAS No. :	68399-80-4	MDL No. :	MFCD00038353
Formula :	C7H17NO6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XCBLFURAFHFFJF-UHFFFAOYSA-N
M.W :	243.28	Pubchem ID :	100210
Synonyms :		Chemical Name :	3-(Bis(2-hydroxyethyl)amino)-2-hydroxypropane-1-sulfonic acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	52.68
TPSA :	126.68 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) :	-11.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.14
Log Po/w (XLOGP3) :	-5.12
Log Po/w (WLOGP) :	-1.4
Log Po/w (MLOGP) :	-1.84
Log Po/w (SILICOS-IT) :	-2.02
Consensus Log Po/w :	-2.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	2.41
Solubility :	61900.0 mg/ml ; 254.0 mol/l
Class :	Highly soluble
Log S (Ali) :	3.1
Solubility :	307000.0 mg/ml ; 1260.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.67
Solubility :	1150.0 mg/ml ; 4.72 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.21

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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