107-36-8 2-Hydroxyethanesulfonic acid

Introduction

CAS No. :	107-36-8	MDL No. :	MFCD00242599
Formula :	C2H6O4S	Boiling Point :	-
Linear Structure Formula :	HOCH2CH2SO3H	InChI Key :	SUMDYPCJJOFFON-UHFFFAOYSA-N
M.W :	126.13	Pubchem ID :	7866
Synonyms :	2-Hydroxyethanesulfonic acid	Chemical Name :	2-Hydroxyethanesulfonic acid

Physicochemical Properties

Num. heavy atoms :	7
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 :	23.43
TPSA :	82.98 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) :	-8.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.17
Log Po/w (XLOGP3) :	-1.57
Log Po/w (WLOGP) :	-0.05
Log Po/w (MLOGP) :	-1.51
Log Po/w (SILICOS-IT) :	-0.94
Consensus Log Po/w :	-1.05

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	0.5
Solubility :	398.0 mg/ml ; 3.16 mol/l
Class :	Highly soluble
Log S (Ali) :	0.34
Solubility :	273.0 mg/ml ; 2.16 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.58
Solubility :	476.0 mg/ml ; 3.78 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P310+P330+P331-P303+P361+P353+P310-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501	UN#:	3265
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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