N,N'-(Sulfonylbis(4,1-phenylene))bis(2,2,3,3-tetramethylcyclopropane-1-carboxamide)

Introduction

CAS No. :	329059-55-4	MDL No. :	MFCD02168947
Formula :	C28H36N2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UHXFWAHRAMUDLJ-UHFFFAOYSA-N
M.W :	496.66	Pubchem ID :	981129
Synonyms :		Chemical Name :	N,N'-(Sulfonylbis(4,1-phenylene))bis(2,2,3,3-tetramethylcyclopropane-1-carboxamide)

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.5
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	139.42
TPSA :	100.72 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 :	No
Log Kp (skin permeation) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.81
Log Po/w (XLOGP3) :	5.31
Log Po/w (WLOGP) :	6.46
Log Po/w (MLOGP) :	4.16
Log Po/w (SILICOS-IT) :	5.03
Consensus Log Po/w :	4.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.99
Solubility :	0.000508 mg/ml ; 0.00000102 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.18
Solubility :	0.0000331 mg/ml ; 0.0000000666 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.92
Solubility :	0.000000601 mg/ml ; 0.0000000012 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.23

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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