(S)-Thiazolidine-4-carboxylic acid

Introduction

CAS No. :	45521-09-3	MDL No. :	MFCD00137425
Formula :	C4H7NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DZLNHFMRPBPULJ-GSVOUGTGSA-N
M.W :	133.17	Pubchem ID :	198253
Synonyms :		Chemical Name :	(S)-Thiazolidine-4-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	35.31
TPSA :	74.63 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) :	-8.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.65
Log Po/w (XLOGP3) :	-2.33
Log Po/w (WLOGP) :	-0.65
Log Po/w (MLOGP) :	-3.0
Log Po/w (SILICOS-IT) :	0.32
Consensus Log Po/w :	-1.0

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.87
Solubility :	983.0 mg/ml ; 7.38 mol/l
Class :	Highly soluble
Log S (Ali) :	1.3
Solubility :	2650.0 mg/ml ; 19.9 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.02
Solubility :	139.0 mg/ml ; 1.04 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.93

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H312+H332-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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