2,2'-Sulfonyldiethanol

Introduction

CAS No. :	2580-77-0	MDL No. :	MFCD00002907
Formula :	C4H10O4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QQLILYBIARWEIF-UHFFFAOYSA-N
M.W :	154.18	Pubchem ID :	92933
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	32.63
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) :	-8.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.63
Log Po/w (XLOGP3) :	-1.77
Log Po/w (WLOGP) :	-0.53
Log Po/w (MLOGP) :	-1.35
Log Po/w (SILICOS-IT) :	-0.73
Consensus Log Po/w :	-0.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.58
Solubility :	590.0 mg/ml ; 3.83 mol/l
Class :	Highly soluble
Log S (Ali) :	0.54
Solubility :	538.0 mg/ml ; 3.49 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.26
Solubility :	84.9 mg/ml ; 0.551 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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