5-((2,2-Difluorobenzo[d][1,3]dioxol-5-yl)methylene)thiazolidine-2,4-dione

Introduction

CAS No. :	648449-76-7	MDL No. :
Formula :	C11H5F2NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	285.22	Pubchem ID :	-
Synonyms :		Chemical Name :	5-((2,2-Difluorobenzo[d][1,3]dioxol-5-yl)methylene)thiazolidine-2,4-dione

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.09
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.33
TPSA :	89.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	2.78
Log Po/w (WLOGP) :	2.68
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	2.53
Consensus Log Po/w :	2.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.53
Solubility :	0.0847 mg/ml ; 0.000297 mol/l
Class :	Soluble
Log S (Ali) :	-4.32
Solubility :	0.0135 mg/ml ; 0.0000474 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.49
Solubility :	0.0917 mg/ml ; 0.000321 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.97

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H317	Packing Group:	N/A
GHS Pictogram:

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