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

Introduction

CAS No. :	124752-23-4	MDL No. :	MFCD02093270
Formula :	C13H22O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JEFQIIXBSQLRTF-ZJUUUORDSA-N
M.W :	258.31	Pubchem ID :	9881588
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.85
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.22
TPSA :	61.83 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) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	1.22
Log Po/w (WLOGP) :	1.83
Log Po/w (MLOGP) :	0.77
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	1.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.88
Solubility :	3.4 mg/ml ; 0.0132 mol/l
Class :	Very soluble
Log S (Ali) :	-2.12
Solubility :	1.98 mg/ml ; 0.00766 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.03
Solubility :	2.42 mg/ml ; 0.00935 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.93

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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