(S)-tert-Butyl 3-(2-ethoxy-2-oxoethyl)morpholine-4-carboxylate

Introduction

CAS No. :	761460-04-2	MDL No. :	MFCD23701548
Formula :	C13H23NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZNKFBXONLAWNSJ-JTQLQIEISA-N
M.W :	273.33	Pubchem ID :	11254313
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.85
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	73.38
TPSA :	65.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.28
Log Po/w (XLOGP3) :	0.99
Log Po/w (WLOGP) :	1.19
Log Po/w (MLOGP) :	0.77
Log Po/w (SILICOS-IT) :	1.21
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.7
Solubility :	5.5 mg/ml ; 0.0201 mol/l
Class :	Very soluble
Log S (Ali) :	-1.94
Solubility :	3.1 mg/ml ; 0.0114 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.62
Solubility :	6.54 mg/ml ; 0.0239 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 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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