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

Introduction

CAS No. :	112529-15-4	MDL No. :	MFCD04975446
Formula :	C19H21ClN2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GHUUBYQTCDQWRA-UHFFFAOYSA-N
M.W :	392.90	Pubchem ID :	60560
Synonyms :	AD 4833;U 72107A;Pioglitazone (hydrochloride);U-72107E;Pioglitazone hydrochloride	Chemical Name :	5-(4-(2-(5-Ethylpyridin-2-yl)ethoxy)benzyl)thiazolidine-2,4-dione hydrochloride

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.32
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	109.13
TPSA :	93.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.55
Log Po/w (WLOGP) :	3.58
Log Po/w (MLOGP) :	2.24
Log Po/w (SILICOS-IT) :	4.28
Consensus Log Po/w :	2.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.02
Solubility :	0.00373 mg/ml ; 0.00000951 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.24
Solubility :	0.000227 mg/ml ; 0.000000578 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.78
Solubility :	0.0000646 mg/ml ; 0.000000164 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.53

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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