3-(2-(2-(2-Aminoethoxy)ethoxy)ethoxy)propanoic acid

Introduction

CAS No. :	784105-33-5	MDL No. :	MFCD21607085
Formula :	C9H19NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XUQZKSCQPMNDEY-UHFFFAOYSA-N
M.W :	221.25	Pubchem ID :	11608245
Synonyms :		Chemical Name :	3-(2-(2-(2-Aminoethoxy)ethoxy)ethoxy)propanoic acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.11
TPSA :	91.01 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) :	-10.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	-3.94
Log Po/w (WLOGP) :	-0.53
Log Po/w (MLOGP) :	-1.1
Log Po/w (SILICOS-IT) :	0.28
Consensus Log Po/w :	-0.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	2.0
Solubility :	21900.0 mg/ml ; 99.2 mol/l
Class :	Highly soluble
Log S (Ali) :	2.63
Solubility :	93500.0 mg/ml ; 423.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.36
Solubility :	9.61 mg/ml ; 0.0435 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.61

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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