(R)-3-((S)-5-Oxopyrrolidine-2-carbonyl)thiazolidine-4-carboxylic acid

Introduction

CAS No. :	121808-62-6	MDL No. :	MFCD00867583
Formula :	C9H12N2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UUTKICFRNVKFRG-WDSKDSINSA-N
M.W :	244.27	Pubchem ID :	65944
Synonyms :	PGT/1A;Pidotomod;PGT 1A	Chemical Name :	(R)-3-((S)-5-Oxopyrrolidine-2-carbonyl)thiazolidine-4-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	64.44
TPSA :	112.01 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) :	-8.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.03
Log Po/w (XLOGP3) :	-0.68
Log Po/w (WLOGP) :	-1.51
Log Po/w (MLOGP) :	-0.88
Log Po/w (SILICOS-IT) :	-0.25
Consensus Log Po/w :	-0.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.73
Solubility :	45.7 mg/ml ; 0.187 mol/l
Class :	Very soluble
Log S (Ali) :	-1.2
Solubility :	15.5 mg/ml ; 0.0634 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.07
Solubility :	206.0 mg/ml ; 0.841 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.49

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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