57267-78-4 Ammonium 2-hydroxyethanesulfonate

Introduction

CAS No. :	57267-78-4	MDL No. :	MFCD00012847
Formula :	C2H9NO4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LLOHIFXFHGMBNO-UHFFFAOYSA-N
M.W :	143.16	Pubchem ID :	93602
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	27.56
TPSA :	85.81 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) :	-10.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-4.58
Log Po/w (WLOGP) :	-0.02
Log Po/w (MLOGP) :	-6.03
Log Po/w (SILICOS-IT) :	-0.94
Consensus Log Po/w :	-2.31

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	2.29
Solubility :	27900.0 mg/ml ; 195.0 mol/l
Class :	Highly soluble
Log S (Ali) :	3.4
Solubility :	359000.0 mg/ml ; 2510.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.58
Solubility :	541.0 mg/ml ; 3.78 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

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

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