1,2:5,6-Di-o-isopropylidene-alpha-D-allofuranose

Introduction

CAS No. :	2595-05-3	MDL No. :	MFCD00135634
Formula :	C12H20O6	Boiling Point :	-
Linear Structure Formula :	(CH3)2CO2CH2CHCHOCH(OH)C2H2O2C(CH3)2	InChI Key :	KEJGAYKWRDILTF-VVULQXIFSA-N
M.W :	260.28	Pubchem ID :	7157054
Synonyms :		Chemical Name :	1,2:5,6-Di-o-isopropylidene-alpha-D-allofuranose

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.12
TPSA :	66.38 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) :	-7.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	-0.02
Log Po/w (WLOGP) :	0.38
Log Po/w (MLOGP) :	-0.06
Log Po/w (SILICOS-IT) :	0.65
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.38
Solubility :	11.0 mg/ml ; 0.0422 mol/l
Class :	Very soluble
Log S (Ali) :	-0.92
Solubility :	31.0 mg/ml ; 0.119 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.6
Solubility :	66.0 mg/ml ; 0.254 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.57

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

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