186204-35-3 (R,R)-1,2-Bis(Methanesulphonyloxymethyl)cyclohexane

Introduction

CAS No. :	186204-35-3	MDL No. :	MFCD12923309
Formula :	C10H20O6S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JIHKCHWEXXZTOU-UWVGGRQHSA-N
M.W :	300.39	Pubchem ID :	253483
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.17
TPSA :	103.5 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) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	1.16
Log Po/w (WLOGP) :	2.91
Log Po/w (MLOGP) :	0.96
Log Po/w (SILICOS-IT) :	0.01
Consensus Log Po/w :	1.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.04
Solubility :	2.76 mg/ml ; 0.00918 mol/l
Class :	Soluble
Log S (Ali) :	-2.93
Solubility :	0.354 mg/ml ; 0.00118 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.99
Solubility :	3.07 mg/ml ; 0.0102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.94

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

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