4,4'-Sulfonyldibenzoic acid

Introduction

CAS No. :	2449-35-6	MDL No. :	MFCD00020375
Formula :	C14H10O6S	Boiling Point :	No data available
Linear Structure Formula :	(HO2CC6H4)2SO2	InChI Key :	SQJQLYOMPSJVQS-UHFFFAOYSA-N
M.W :	306.29	Pubchem ID :	224167
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	72.3
TPSA :	117.12 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) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	3.0
Log Po/w (MLOGP) :	2.24
Log Po/w (SILICOS-IT) :	1.14
Consensus Log Po/w :	1.87

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.302 mg/ml ; 0.000985 mol/l
Class :	Soluble
Log S (Ali) :	-3.84
Solubility :	0.0446 mg/ml ; 0.000146 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.57
Solubility :	0.0819 mg/ml ; 0.000267 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.87

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

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