N,N'-((1R,2R)-cyclohexane-1,2-diyl)dimethanesulfonamide

Introduction

CAS No. :	122833-58-3	MDL No. :	MFCD03411210
Formula :	C8H18N2O4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JUWLQVLCYRNWSV-HTQZYQBOSA-N
M.W :	270.37	Pubchem ID :	11043842
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	61.99
TPSA :	109.1 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) :	-8.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.61
Log Po/w (XLOGP3) :	-0.23
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	-1.29
Log Po/w (SILICOS-IT) :	-1.34
Consensus Log Po/w :	-0.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.11
Solubility :	21.1 mg/ml ; 0.0781 mol/l
Class :	Very soluble
Log S (Ali) :	-1.6
Solubility :	6.73 mg/ml ; 0.0249 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.81
Solubility :	4.14 mg/ml ; 0.0153 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.46

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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