tert-Butyl 2-((4R,6S)-6-(acetoxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate

Introduction

CAS No. :	154026-95-6	MDL No. :	MFCD08458213
Formula :	C15H26O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NGABCYSYENPREI-NEPJUHHUSA-N
M.W :	302.36	Pubchem ID :	9839384
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.87
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.92
TPSA :	71.06 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) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.62
Log Po/w (XLOGP3) :	1.61
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	2.31
Consensus Log Po/w :	2.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.27
Solubility :	1.64 mg/ml ; 0.00541 mol/l
Class :	Soluble
Log S (Ali) :	-2.71
Solubility :	0.584 mg/ml ; 0.00193 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.55
Solubility :	0.86 mg/ml ; 0.00284 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.26

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P273-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H413	Packing Group:	N/A
GHS Pictogram:

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