(3-((4-(3-Ethoxy-2-hydroxypropoxy)phenyl)amino)-3-oxopropyl)dimethylsulfonium 4-methylbenzenesulfona

Introduction

CAS No. :	94055-76-2	MDL No. :	MFCD00867604
Formula :	C23H33NO7S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RYVJQEZJUFRANT-UHFFFAOYSA-N
M.W :	499.64	Pubchem ID :	71773
Synonyms :	IPD 1151T;Suplatast tosilate;Suplatast (tosylate);Suplatast Tosylate	Chemical Name :	(3-((4-(3-Ethoxy-2-hydroxypropoxy)phenyl)amino)-3-oxopropyl)dimethylsulfonium 4-methylbenzenesulfonate

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.43
Num. rotatable bonds :	12
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	130.98
TPSA :	158.67 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	3.46
Log Po/w (MLOGP) :	2.16
Log Po/w (SILICOS-IT) :	1.56
Consensus Log Po/w :	1.89

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.86
Solubility :	0.0684 mg/ml ; 0.000137 mol/l
Class :	Soluble
Log S (Ali) :	-5.27
Solubility :	0.00268 mg/ml ; 0.00000537 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.63
Solubility :	0.0118 mg/ml ; 0.0000237 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.92

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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