4,4-Sulfonylbis(methylbenzene)

Introduction

CAS No. :	599-66-6	MDL No. :	MFCD00041332
Formula :	C14H14O2S	Boiling Point :	-
Linear Structure Formula :	C6H4SO2C7H7CH3	InChI Key :	WEAYCYAIVOIUMG-UHFFFAOYSA-N
M.W :	246.32	Pubchem ID :	69030
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.31
TPSA :	42.52 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	3.45
Log Po/w (WLOGP) :	4.22
Log Po/w (MLOGP) :	3.6
Log Po/w (SILICOS-IT) :	3.28
Consensus Log Po/w :	3.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.93
Solubility :	0.0289 mg/ml ; 0.000117 mol/l
Class :	Soluble
Log S (Ali) :	-4.02
Solubility :	0.0233 mg/ml ; 0.0000946 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.62
Solubility :	0.000591 mg/ml ; 0.0000024 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

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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