tert-Butyl 3-(2-(2-(2-aminoethoxy)ethoxy)ethoxy)propanoate

Introduction

CAS No. :	252881-74-6	MDL No. :	MFCD06201017
Formula :	C13H27NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CWFSAZJIJBTKRC-UHFFFAOYSA-N
M.W :	277.36	Pubchem ID :	16218573
Synonyms :		Chemical Name :	tert-Butyl 3-(2-(2-(2-aminoethoxy)ethoxy)ethoxy)propanoate

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	13
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.89
TPSA :	80.01 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) :	-8.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.07
Log Po/w (XLOGP3) :	-0.35
Log Po/w (WLOGP) :	0.73
Log Po/w (MLOGP) :	0.05
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	1.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.48
Solubility :	91.6 mg/ml ; 0.33 mol/l
Class :	Very soluble
Log S (Ali) :	-0.87
Solubility :	37.6 mg/ml ; 0.135 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.88
Solubility :	0.366 mg/ml ; 0.00132 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.92

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine