N-Boc-3-[2-(2-aminoethoxy)ethoxy]propionic Acid

Introduction

CAS No. :	1365655-91-9	MDL No. :	MFCD22056304
Formula :	C12H23NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OZMXZVCAXAQCHJ-UHFFFAOYSA-N
M.W :	277.31	Pubchem ID :	23591749
Synonyms :		Chemical Name :	N-Boc-3-[2-(2-aminoethoxy)ethoxy]propionic Acid

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	12
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	68.25
TPSA :	94.09 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) :	-7.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	0.13
Log Po/w (WLOGP) :	1.02
Log Po/w (MLOGP) :	0.09
Log Po/w (SILICOS-IT) :	0.87
Consensus Log Po/w :	0.92

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.85
Solubility :	39.2 mg/ml ; 0.141 mol/l
Class :	Very soluble
Log S (Ali) :	-1.66
Solubility :	6.04 mg/ml ; 0.0218 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.11
Solubility :	2.13 mg/ml ; 0.00769 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.12

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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