(S)-tert-Butyl 4-oxo-2-(thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate

Introduction

CAS No. :	401564-36-1	MDL No. :	MFCD22665915
Formula :	C13H20N2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ULXKZRPRLJGLDM-JTQLQIEISA-N
M.W :	300.37	Pubchem ID :	58516805
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.77
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	83.7
TPSA :	92.22 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) :	-7.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	0.75
Log Po/w (WLOGP) :	0.34
Log Po/w (MLOGP) :	0.27
Log Po/w (SILICOS-IT) :	0.84
Consensus Log Po/w :	0.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	4.29 mg/ml ; 0.0143 mol/l
Class :	Very soluble
Log S (Ali) :	-2.27
Solubility :	1.63 mg/ml ; 0.00542 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.1
Solubility :	23.9 mg/ml ; 0.0796 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
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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