2,2'-(Ethane-1,2-diyldisulfonyl)diethanol

Introduction

CAS No. :	7484-34-6	MDL No. :	MFCD27923650
Formula :	C6H14O6S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZXTWNSRETGZRGO-UHFFFAOYSA-N
M.W :	246.30	Pubchem ID :	303512
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.21
TPSA :	125.5 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) :	-9.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.66
Log Po/w (XLOGP3) :	-2.39
Log Po/w (WLOGP) :	-0.04
Log Po/w (MLOGP) :	-1.58
Log Po/w (SILICOS-IT) :	-0.91
Consensus Log Po/w :	-0.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.6
Solubility :	982.0 mg/ml ; 3.99 mol/l
Class :	Highly soluble
Log S (Ali) :	0.29
Solubility :	484.0 mg/ml ; 1.97 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.02
Solubility :	23.7 mg/ml ; 0.0964 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.2

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P273-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335-H412	Packing Group:
GHS Pictogram:

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