(R)-Ethyl thiazolidine-4-carboxylate hydrochloride

Introduction

CAS No. :	86028-91-3	MDL No. :	MFCD09031280
Formula :	C6H12ClNO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SQRLNYSSTHJCIU-JEDNCBNOSA-N
M.W :	197.68	Pubchem ID :	45357993
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.4
TPSA :	63.63 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) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.44
Log Po/w (WLOGP) :	0.63
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	0.96
Consensus Log Po/w :	0.68

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.77
Solubility :	3.32 mg/ml ; 0.0168 mol/l
Class :	Very soluble
Log S (Ali) :	-2.38
Solubility :	0.821 mg/ml ; 0.00415 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.11
Solubility :	15.3 mg/ml ; 0.0773 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.0

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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