(3AS,5R,6S,6aS)-6-hydroxy-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid

Introduction

CAS No. :	1103738-17-5	MDL No. :	MFCD16877045
Formula :	C8H12O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YQQLEMAYGCQRAW-CXXDYQFHSA-N
M.W :	204.18	Pubchem ID :	57558238
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.57
TPSA :	85.22 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) :	-7.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	-0.16
Log Po/w (WLOGP) :	-0.69
Log Po/w (MLOGP) :	-0.99
Log Po/w (SILICOS-IT) :	-0.7
Consensus Log Po/w :	-0.21

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.94
Solubility :	23.5 mg/ml ; 0.115 mol/l
Class :	Very soluble
Log S (Ali) :	-1.17
Solubility :	13.7 mg/ml ; 0.0669 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.87
Solubility :	1520.0 mg/ml ; 7.43 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.95

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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