(3aR,3bS,6S,6aR,7aR)-6-Hydroxy-2,2-dimethyltetrahydrofuro[2',3':4,5]furo[2,3-d][1,3]dioxol-5(3aH)-on

Introduction

CAS No. :	20513-98-8	MDL No. :	MFCD01863407
Formula :	C9H12O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	216.19	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	0
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.77
TPSA :	74.22 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) :	-8.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	-0.55
Log Po/w (WLOGP) :	-0.85
Log Po/w (MLOGP) :	-0.68
Log Po/w (SILICOS-IT) :	-0.28
Consensus Log Po/w :	-0.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.83
Solubility :	31.7 mg/ml ; 0.147 mol/l
Class :	Very soluble
Log S (Ali) :	-0.54
Solubility :	62.5 mg/ml ; 0.289 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.29
Solubility :	425.0 mg/ml ; 1.97 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.03

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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