10191-18-1 2-(Bis(2-hydroxyethyl)amino)ethanesulfonic acid

Introduction

CAS No. :	10191-18-1	MDL No. :	MFCD00007533
Formula :	C6H15NO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AJTVSSFTXWNIRG-UHFFFAOYSA-N
M.W :	213.25	Pubchem ID :	73243
Synonyms :		Chemical Name :	2-(Bis(2-hydroxyethyl)amino)ethanesulfonic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	46.71
TPSA :	106.45 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) :	-10.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.6
Log Po/w (XLOGP3) :	-4.5
Log Po/w (WLOGP) :	-0.76
Log Po/w (MLOGP) :	-1.4
Log Po/w (SILICOS-IT) :	-1.68
Consensus Log Po/w :	-1.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	2.13
Solubility :	29100.0 mg/ml ; 136.0 mol/l
Class :	Highly soluble
Log S (Ali) :	2.88
Solubility :	163000.0 mg/ml ; 764.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.15
Solubility :	299.0 mg/ml ; 1.4 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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