5-(4-propoxybenzylidene)thiazolidine-2,4-dione

Introduction

CAS No. :	587852-28-6	MDL No. :	MFCD31382191
Formula :	C13H13NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GBWOSXZUTXXXQF-DHZHZOJOSA-N
M.W :	263.31	Pubchem ID :	25102785
Synonyms :	PIM1/2 Kinase Inhibitor VI	Chemical Name :	5-(4-propoxybenzylidene)thiazolidine-2,4-dione

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.23
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	75.24
TPSA :	80.7 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) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	3.06
Log Po/w (WLOGP) :	2.31
Log Po/w (MLOGP) :	1.51
Log Po/w (SILICOS-IT) :	2.93
Consensus Log Po/w :	2.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.38
Solubility :	0.109 mg/ml ; 0.000414 mol/l
Class :	Soluble
Log S (Ali) :	-4.42
Solubility :	0.00998 mg/ml ; 0.0000379 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.14
Solubility :	0.0192 mg/ml ; 0.0000729 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.92

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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