5-(4-(2-(Methyl(pyridin-2-yl)amino)ethoxy)benzyl)thiazolidine-2,4-dione

Introduction

CAS No. :	122320-73-4	MDL No. :	MFCD00871760
Formula :	C18H19N3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YASAKCUCGLMORW-UHFFFAOYSA-N
M.W :	357.43	Pubchem ID :	77999
Synonyms :	BRL 49653	Chemical Name :	5-(4-(2-(Methyl(pyridin-2-yl)amino)ethoxy)benzyl)thiazolidine-2,4-dione

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.28
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	101.63
TPSA :	96.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	3.11
Log Po/w (WLOGP) :	2.11
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	2.54
Consensus Log Po/w :	2.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.91
Solubility :	0.0441 mg/ml ; 0.000123 mol/l
Class :	Soluble
Log S (Ali) :	-4.81
Solubility :	0.00551 mg/ml ; 0.0000154 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.71
Solubility :	0.000689 mg/ml ; 0.00000193 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.35

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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