4,4'-(Oxybis(ethane-2,1-diyl))dimorpholine

Introduction

CAS No. :	6425-39-4	MDL No. :	MFCD00072740
Formula :	C12H24N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZMSQJSMSLXVTKN-UHFFFAOYSA-N
M.W :	244.33	Pubchem ID :	80900
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.45
TPSA :	34.17 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.89
Log Po/w (XLOGP3) :	-0.59
Log Po/w (WLOGP) :	-1.09
Log Po/w (MLOGP) :	-0.47
Log Po/w (SILICOS-IT) :	1.24
Consensus Log Po/w :	0.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.59
Solubility :	63.2 mg/ml ; 0.259 mol/l
Class :	Very soluble
Log S (Ali) :	0.34
Solubility :	539.0 mg/ml ; 2.21 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.62
Solubility :	5.89 mg/ml ; 0.0241 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H319	Packing Group:
GHS Pictogram:

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