1-Morpholinoethanone

Introduction

CAS No. :	1696-20-4	MDL No. :	MFCD00006171
Formula :	C6H11NO2	Boiling Point :	-
Linear Structure Formula :	CH3C(O)(N(CH2CH2)2O)	InChI Key :	KYWXRBNOYGGPIZ-UHFFFAOYSA-N
M.W :	129.16	Pubchem ID :	15543
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.94
TPSA :	29.54 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	-1.22
Log Po/w (WLOGP) :	-0.52
Log Po/w (MLOGP) :	-0.41
Log Po/w (SILICOS-IT) :	0.67
Consensus Log Po/w :	0.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.19
Solubility :	202.0 mg/ml ; 1.56 mol/l
Class :	Highly soluble
Log S (Ali) :	1.09
Solubility :	1610.0 mg/ml ; 12.4 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.36
Solubility :	56.0 mg/ml ; 0.434 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.34

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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