Tris(2-(2-methoxyethoxy)ethyl)amine

Introduction

CAS No. :	70384-51-9	MDL No. :	MFCD00010748
Formula :	C15H33NO6	Boiling Point :	-
Linear Structure Formula :	N(CH2CH2OCH2CH2OCH3)3	InChI Key :	XGLVDUUYFKXKPL-UHFFFAOYSA-N
M.W :	323.43	Pubchem ID :	112414
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	18
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	83.62
TPSA :	58.62 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) :	-8.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.14
Log Po/w (XLOGP3) :	-0.62
Log Po/w (WLOGP) :	0.28
Log Po/w (MLOGP) :	-0.9
Log Po/w (SILICOS-IT) :	2.16
Consensus Log Po/w :	1.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.27
Solubility :	175.0 mg/ml ; 0.541 mol/l
Class :	Very soluble
Log S (Ali) :	-0.14
Solubility :	235.0 mg/ml ; 0.726 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.66
Solubility :	0.0714 mg/ml ; 0.000221 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.13

Signal Word:	Danger	Class:	8
Precautionary Statements:	P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P260-P264-P280-P305+P351+P338-P405-P501	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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