4,4'-Sulfonyldiphenol

Introduction

CAS No. :	80-09-1	MDL No. :	MFCD00002350
Formula :	C12H10O4S	Boiling Point :	-
Linear Structure Formula :	SO2(C6H4OH)2	InChI Key :	VPWNQTHUCYMVMZ-UHFFFAOYSA-N
M.W :	250.27	Pubchem ID :	6626
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	62.43
TPSA :	82.98 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.27
Log Po/w (XLOGP3) :	1.9
Log Po/w (WLOGP) :	3.01
Log Po/w (MLOGP) :	1.87
Log Po/w (SILICOS-IT) :	1.32
Consensus Log Po/w :	1.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.98
Solubility :	0.263 mg/ml ; 0.00105 mol/l
Class :	Soluble
Log S (Ali) :	-3.27
Solubility :	0.136 mg/ml ; 0.000543 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.69
Solubility :	0.0505 mg/ml ; 0.000202 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
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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