tert-Butyl 3-(2-aminoethoxy)propanoate

Introduction

CAS No. :	1260092-46-3	MDL No. :	MFCD20727480
Formula :	C9H19NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NSCCYXHEZRMPPH-UHFFFAOYSA-N
M.W :	189.25	Pubchem ID :	59256380
Synonyms :		Chemical Name :	tert-Butyl 3-(2-aminoethoxy)propanoate

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.49
TPSA :	61.55 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) :	-7.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	-0.05
Log Po/w (WLOGP) :	0.69
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	0.87
Consensus Log Po/w :	0.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.52
Solubility :	57.2 mg/ml ; 0.302 mol/l
Class :	Very soluble
Log S (Ali) :	-0.79
Solubility :	30.6 mg/ml ; 0.161 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.78
Solubility :	3.12 mg/ml ; 0.0165 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

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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