5-(4-(2-(5-Ethylpyridin-2-yl)-2-oxoethoxy)benzyl)thiazolidine-2,4-dione

Introduction

CAS No. :	146062-49-9	MDL No. :	MFCD00916084
Formula :	C19H18N2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IRNJSRAGRIZIHD-UHFFFAOYSA-N
M.W :	370.42	Pubchem ID :	10429242
Synonyms :	Mitoglitazone;CAY10415	Chemical Name :	5-(4-(2-(5-Ethylpyridin-2-yl)-2-oxoethoxy)benzyl)thiazolidine-2,4-dione

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.26
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	102.59
TPSA :	110.66 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 :	Yes
Log Kp (skin permeation) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	3.5
Log Po/w (WLOGP) :	2.42
Log Po/w (MLOGP) :	1.12
Log Po/w (SILICOS-IT) :	3.82
Consensus Log Po/w :	2.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.22
Solubility :	0.0223 mg/ml ; 0.0000601 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.51
Solubility :	0.00115 mg/ml ; 0.00000311 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.32
Solubility :	0.000178 mg/ml ; 0.000000481 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.43

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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