2-(4-Oxo-2-thioxothiazolidin-3-yl)acetic acid

Introduction

CAS No. :	5718-83-2	MDL No. :	MFCD00005491
Formula :	C5H5NO3S2	Boiling Point :	-
Linear Structure Formula :	C3H2ONS2CH2COOH	InChI Key :	JGRMXPSUZIYDRR-UHFFFAOYSA-N
M.W :	191.23	Pubchem ID :	79793
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.2
TPSA :	115.0 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) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.84
Log Po/w (XLOGP3) :	0.45
Log Po/w (WLOGP) :	-0.45
Log Po/w (MLOGP) :	-1.03
Log Po/w (SILICOS-IT) :	1.29
Consensus Log Po/w :	0.22

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.18
Solubility :	12.7 mg/ml ; 0.0665 mol/l
Class :	Very soluble
Log S (Ali) :	-2.43
Solubility :	0.705 mg/ml ; 0.00369 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	0.08
Solubility :	230.0 mg/ml ; 1.2 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.57

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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