(R)-2-Oxothiazolidine-4-carboxylic acid

Introduction

CAS No. :	19771-63-2	MDL No. :	MFCD00066092
Formula :	C4H5NO3S	Boiling Point :	-
Linear Structure Formula :	(C3H4NS(O))COOH	InChI Key :	BMLMGCPTLHPWPY-REOHCLBHSA-N
M.W :	147.15	Pubchem ID :	72390
Synonyms :	Oxothiazolidinecarboxylic acid;L-2-oxothiazolidine-4-Carboxylate;OTC;L-2-oxothiazolidine-4-Carboxylic Acid	Chemical Name :	(R)-2-Oxothiazolidine-4-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	35.9
TPSA :	91.7 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) :	-7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.38
Log Po/w (XLOGP3) :	-0.11
Log Po/w (WLOGP) :	-0.48
Log Po/w (MLOGP) :	-0.93
Log Po/w (SILICOS-IT) :	0.05
Consensus Log Po/w :	-0.22

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.62
Solubility :	35.5 mg/ml ; 0.242 mol/l
Class :	Very soluble
Log S (Ali) :	-1.36
Solubility :	6.38 mg/ml ; 0.0434 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.12
Solubility :	192.0 mg/ml ; 1.31 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.06

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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