2,2'-Oxybis(N,N-dimethylethanamine)

Introduction

CAS No. :	3033-62-3	MDL No. :	MFCD00059199
Formula :	C8H20N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GTEXIOINCJRBIO-UHFFFAOYSA-N
M.W :	160.26	Pubchem ID :	18204
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.45
TPSA :	15.71 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) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	0.15
Log Po/w (WLOGP) :	0.13
Log Po/w (MLOGP) :	0.41
Log Po/w (SILICOS-IT) :	0.01
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) :	-0.53
Solubility :	47.1 mg/ml ; 0.294 mol/l
Class :	Very soluble
Log S (Ali) :	-0.04
Solubility :	147.0 mg/ml ; 0.919 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.45
Solubility :	5.69 mg/ml ; 0.0355 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

Signal Word:	Danger	Class:	6.1,3
Precautionary Statements:	P260-P210-P280-P370+P378-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P403+P233	UN#:	2929
Hazard Statements:	H330-H311-H302-H314-H226	Packing Group:	Ⅱ
GHS Pictogram:

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