(R)-1-((3aR,5R,6S,6aR)-6-Hydroxy-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethane-1,2-diol

Introduction

CAS No. :	18549-40-1	MDL No. :	MFCD00063244
Formula :	C9H16O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BGGCXQKYCBBHAH-OZRXBMAMSA-N
M.W :	220.22	Pubchem ID :	87704
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	47.93
TPSA :	88.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	-0.28
Log Po/w (WLOGP) :	-1.42
Log Po/w (MLOGP) :	-1.34
Log Po/w (SILICOS-IT) :	-0.69
Consensus Log Po/w :	-0.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.9
Solubility :	27.9 mg/ml ; 0.127 mol/l
Class :	Very soluble
Log S (Ali) :	-1.12
Solubility :	16.8 mg/ml ; 0.0764 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.94
Solubility :	1920.0 mg/ml ; 8.71 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.33

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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