(4R,6R)-tert-Butyl-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate

Introduction

CAS No. :	125995-13-3	MDL No. :	MFCD07369252
Formula :	C14H27NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HWSHVKNLMBMKSR-GHMZBOCLSA-N
M.W :	273.37	Pubchem ID :	2734288
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.93
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.54
TPSA :	70.78 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) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.17
Log Po/w (XLOGP3) :	1.13
Log Po/w (WLOGP) :	1.98
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	1.95
Consensus Log Po/w :	1.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.85
Solubility :	3.85 mg/ml ; 0.0141 mol/l
Class :	Very soluble
Log S (Ali) :	-2.21
Solubility :	1.68 mg/ml ; 0.00616 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.53
Solubility :	0.812 mg/ml ; 0.00297 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.09

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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