(3aR,6R,6aR)-6-(Hydroxymethyl)-2,2-dimethyldihydrofuro[3,4-d][1,3]dioxol-4(3aH)-one

Introduction

CAS No. :	30725-00-9	MDL No. :	MFCD00080793
Formula :	C8H12O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NHHKFJCWLPPNCN-HSUXUTPPSA-N
M.W :	188.18	Pubchem ID :	1268067
Synonyms :	2,3-Isopropylidene-D-ribonolactone;2,3-O-Isopropylidene-D-ribonolactone	Chemical Name :	(3aR,6R,6aR)-6-(Hydroxymethyl)-2,2-dimethyldihydrofuro[3,4-d][1,3]dioxol-4(3aH)-one

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.0
TPSA :	64.99 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) :	-7.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	-0.4
Log Po/w (WLOGP) :	-0.58
Log Po/w (MLOGP) :	-0.59
Log Po/w (SILICOS-IT) :	0.33
Consensus Log Po/w :	0.06

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 :	38.5 mg/ml ; 0.205 mol/l
Class :	Very soluble
Log S (Ali) :	-0.5
Solubility :	59.4 mg/ml ; 0.316 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.28
Solubility :	99.9 mg/ml ; 0.531 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.71

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

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