N,N'-((1S,2S)-1,2-Diphenylethane-1,2-diyl)bis(4-methylbenzenesulfonamide)

Introduction

CAS No. :	170709-41-8	MDL No. :	MFCD00269674
Formula :	C28H28N2O4S2	Boiling Point :	-
Linear Structure Formula :	(SO2C6H4CH3NHCHC6H5)2	InChI Key :	SJEDVDWSFHJKIZ-NSOVKSMOSA-N
M.W :	520.66	Pubchem ID :	11061624
Synonyms :

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.14
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	141.47
TPSA :	109.1 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.86
Log Po/w (XLOGP3) :	5.34
Log Po/w (WLOGP) :	6.56
Log Po/w (MLOGP) :	3.6
Log Po/w (SILICOS-IT) :	3.95
Consensus Log Po/w :	4.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.33
Solubility :	0.000243 mg/ml ; 0.000000466 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.38
Solubility :	0.0000215 mg/ml ; 0.0000000413 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.57
Solubility :	0.000000014 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.48

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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