N,N'-((1R,2R)-Cyclohexane-1,2-diyl)bis(4-methylbenzenesulfonamide)

Introduction

CAS No. :	143585-47-1	MDL No. :	MFCD01321377
Formula :	C20H26N2O4S2	Boiling Point :	-
Linear Structure Formula :	C6H10(NHSO2C6H4CH3)2	InChI Key :	FIAAGQKYVFEMGC-WOJBJXKFSA-N
M.W :	422.56	Pubchem ID :	11146322
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.4
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	109.61
TPSA :	109.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.06
Log Po/w (XLOGP3) :	3.61
Log Po/w (WLOGP) :	5.03
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	1.85
Consensus Log Po/w :	3.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.66
Solubility :	0.00934 mg/ml ; 0.0000221 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.59
Solubility :	0.00109 mg/ml ; 0.00000258 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.75
Solubility :	0.0000751 mg/ml ; 0.000000178 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.0

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

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