Sulindac sulfone

Introduction

CAS No. :	59973-80-7	MDL No. :	MFCD00871143
Formula :	C20H17FO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MVGSNCBCUWPVDA-MFOYZWKCSA-N
M.W :	372.41	Pubchem ID :	5472495
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.15
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	99.03
TPSA :	79.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	3.53
Log Po/w (WLOGP) :	5.42
Log Po/w (MLOGP) :	3.63
Log Po/w (SILICOS-IT) :	4.32
Consensus Log Po/w :	3.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.45
Solubility :	0.0132 mg/ml ; 0.0000355 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.89
Solubility :	0.00479 mg/ml ; 0.0000129 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.45
Solubility :	0.000133 mg/ml ; 0.000000358 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.55

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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