2-(4-((2,4-Dioxothiazolidin-5-yl)methyl)phenoxy)acetic acid

Introduction

CAS No. :	179087-93-5	MDL No. :	MFCD11113230
Formula :	C12H11NO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SXAASESEPRXRTR-UHFFFAOYSA-N
M.W :	281.28	Pubchem ID :	11323485
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	71.88
TPSA :	118.0 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) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.05
Log Po/w (XLOGP3) :	1.55
Log Po/w (WLOGP) :	0.66
Log Po/w (MLOGP) :	0.41
Log Po/w (SILICOS-IT) :	1.41
Consensus Log Po/w :	1.02

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.966 mg/ml ; 0.00343 mol/l
Class :	Soluble
Log S (Ali) :	-3.64
Solubility :	0.0648 mg/ml ; 0.00023 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.86
Solubility :	0.39 mg/ml ; 0.00139 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.9

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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