(3aR,5R,6S,6aR)-5-(Hydroxymethyl)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-6-ol

Introduction

CAS No. :	20031-21-4	MDL No. :	MFCD00063295
Formula :	C8H14O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JAUQZVBVVJJRKM-XZBKPIIZSA-N
M.W :	190.19	Pubchem ID :	88338
Synonyms :	Monoacetone-D-xylose;1,2-O-Isopropylidene-alpha-D-xylofuranose	Chemical Name :	(3aR,5R,6S,6aR)-5-(Hydroxymethyl)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-6-ol

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.96
TPSA :	68.15 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) :	-7.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	-0.41
Log Po/w (WLOGP) :	-0.78
Log Po/w (MLOGP) :	-0.85
Log Po/w (SILICOS-IT) :	-0.26
Consensus Log Po/w :	-0.1

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.69
Solubility :	38.4 mg/ml ; 0.202 mol/l
Class :	Very soluble
Log S (Ali) :	-0.56
Solubility :	52.8 mg/ml ; 0.277 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.42
Solubility :	499.0 mg/ml ; 2.62 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.06

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

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