5-(Quinoxalin-6-ylmethylene)thiazolidine-2,4-dione

Introduction

CAS No. :	648450-29-7	MDL No. :	MFCD11114066
Formula :	C12H7N3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	257.27	Pubchem ID :	-
Synonyms :		Chemical Name :	5-(Quinoxalin-6-ylmethylene)thiazolidine-2,4-dione

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.23
TPSA :	97.25 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) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	0.48
Log Po/w (SILICOS-IT) :	2.16
Consensus Log Po/w :	1.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.499 mg/ml ; 0.00194 mol/l
Class :	Soluble
Log S (Ali) :	-3.13
Solubility :	0.191 mg/ml ; 0.000743 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.13
Solubility :	0.019 mg/ml ; 0.0000738 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.77

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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