(Z)-5-(4-Hydroxybenzylidene)thiazolidine-2,4-dione

Introduction

CAS No. :	154052-92-3	MDL No. :	MFCD00640639
Formula :	C10H7NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ARHIHDVVUHVQCP-YVMONPNESA-N
M.W :	221.23	Pubchem ID :	1276529
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	61.15
TPSA :	91.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.18
Log Po/w (XLOGP3) :	1.84
Log Po/w (WLOGP) :	1.23
Log Po/w (MLOGP) :	0.67
Log Po/w (SILICOS-IT) :	1.73
Consensus Log Po/w :	1.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.6
Solubility :	0.555 mg/ml ; 0.00251 mol/l
Class :	Soluble
Log S (Ali) :	-3.39
Solubility :	0.0909 mg/ml ; 0.000411 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.63
Solubility :	0.519 mg/ml ; 0.00234 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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