N,N'-((1R,2R)-1,2-Diphenylethane-1,2-diyl)bis(1,1,1-trifluoromethanesulfonamide)

Introduction

CAS No. :	121788-73-6	MDL No. :	MFCD01321158
Formula :	C16H14F6N2O4S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XQAIGOHPAZPGOU-ZIAGYGMSSA-N
M.W :	476.41	Pubchem ID :	2755245
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	9
Num. H-bond acceptors :	12.0
Num. H-bond donors :	2.0
Molar Refractivity :	94.23
TPSA :	109.1 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	3.91
Log Po/w (WLOGP) :	7.38
Log Po/w (MLOGP) :	1.58
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	3.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.96
Solubility :	0.00524 mg/ml ; 0.000011 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.9
Solubility :	0.0006 mg/ml ; 0.00000126 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.59
Solubility :	0.000124 mg/ml ; 0.000000259 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.68

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

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