3-Acetylthiazolidine-4-carboxylic acid

Introduction

CAS No. :	5025-82-1	MDL No. :	MFCD00070139
Formula :	C6H9NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WXTBYSIPOKXCPM-UHFFFAOYSA-N
M.W :	175.21	Pubchem ID :	98928
Synonyms :		Chemical Name :	3-Acetylthiazolidine-4-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.22
TPSA :	82.91 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) :	-7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.02
Log Po/w (XLOGP3) :	-0.13
Log Po/w (WLOGP) :	-0.39
Log Po/w (MLOGP) :	-0.55
Log Po/w (SILICOS-IT) :	-0.06
Consensus Log Po/w :	-0.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.71
Solubility :	34.0 mg/ml ; 0.194 mol/l
Class :	Very soluble
Log S (Ali) :	-1.16
Solubility :	12.2 mg/ml ; 0.0696 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.37
Solubility :	408.0 mg/ml ; 2.33 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.15

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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