2,4-Thiazolidinedione

Introduction

CAS No. :	2295-31-0	MDL No. :	MFCD00005478
Formula :	C3H3NO2S	Boiling Point :	-
Linear Structure Formula :	HNC(O)CH2SC(O)	InChI Key :	ZOBPZXTWZATXDG-UHFFFAOYSA-N
M.W :	117.13	Pubchem ID :	5437
Synonyms :	Thiazolidinedione

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	29.52
TPSA :	71.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.54
Log Po/w (XLOGP3) :	0.07
Log Po/w (WLOGP) :	-0.41
Log Po/w (MLOGP) :	-0.94
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	0.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.61
Solubility :	28.7 mg/ml ; 0.245 mol/l
Class :	Very soluble
Log S (Ali) :	-1.12
Solubility :	8.79 mg/ml ; 0.075 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.6
Solubility :	29.6 mg/ml ; 0.253 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

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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