101711-55-1 2-((tert-Butyldimethylsilyl)oxy)ethanamine

Introduction

CAS No. :	101711-55-1	MDL No. :	MFCD18206132
Formula :	C8H21NOSi	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XDXFUMZONWWODJ-UHFFFAOYSA-N
M.W :	175.34	Pubchem ID :	529218
Synonyms :		Chemical Name :	2-((tert-Butyldimethylsilyl)oxy)ethanamine

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.23
TPSA :	35.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	1.97
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	-0.18
Consensus Log Po/w :	1.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.87
Solubility :	2.35 mg/ml ; 0.0134 mol/l
Class :	Very soluble
Log S (Ali) :	-2.28
Solubility :	0.912 mg/ml ; 0.0052 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.16
Solubility :	1.22 mg/ml ; 0.00697 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.89

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P210-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P403+P235	UN#:	N/A
Hazard Statements:	H315-H319-H227	Packing Group:	N/A
GHS Pictogram:

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