2-(2-(2-Methoxyethoxy)ethoxy)ethanamine

Introduction

CAS No. :	74654-07-2	MDL No. :	MFCD17215909
Formula :	C7H17NO3	Boiling Point :	-
Linear Structure Formula :	H2NCH2CH2OCH2CH2OCH2CH2OCH3	InChI Key :	OKUWOEKJQRUMBW-UHFFFAOYSA-N
M.W :	163.21	Pubchem ID :	3018531
Synonyms :		Chemical Name :	2-(2-(2-Methoxyethoxy)ethoxy)ethanamine

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.73
TPSA :	53.71 Ų

Pharmacokinetics

GI absorption :	High
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) :	-8.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	-1.3
Log Po/w (WLOGP) :	-0.38
Log Po/w (MLOGP) :	-0.77
Log Po/w (SILICOS-IT) :	0.37
Consensus Log Po/w :	0.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.5
Solubility :	510.0 mg/ml ; 3.13 mol/l
Class :	Highly soluble
Log S (Ali) :	0.67
Solubility :	763.0 mg/ml ; 4.68 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.55
Solubility :	4.61 mg/ml ; 0.0282 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.36

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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