Ethyl 3-(2-((2-methoxyphenoxy)methyl)thiazolidin-3-yl)-3-oxopropanoate

Introduction

CAS No. :	119637-67-1	MDL No. :	MFCD00866839
Formula :	C16H21NO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WSYVIAQNTFPTBI-UHFFFAOYSA-N
M.W :	339.41	Pubchem ID :	65935
Synonyms :	BBR-2173	Chemical Name :	Ethyl 3-(2-((2-methoxyphenoxy)methyl)thiazolidin-3-yl)-3-oxopropanoate

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	91.66
TPSA :	90.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.04
Log Po/w (XLOGP3) :	2.34
Log Po/w (WLOGP) :	1.55
Log Po/w (MLOGP) :	0.99
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.326 mg/ml ; 0.00096 mol/l
Class :	Soluble
Log S (Ali) :	-3.88
Solubility :	0.045 mg/ml ; 0.000133 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.52
Solubility :	0.103 mg/ml ; 0.000303 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.59

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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