(3R,3aR,6S,6aR)-Hexahydrofuro[3,2-b]furan-3,6-diol

Introduction

CAS No. :	652-67-5	MDL No. :	MFCD00064827
Formula :	C6H10O4	Boiling Point :	-
Linear Structure Formula :	HOCHCH2OCHCHOCH2CHOH	InChI Key :	KLDXJTOLSGUMSJ-JGWLITMVSA-N
M.W :	146.14	Pubchem ID :	12597
Synonyms :	D-Isosorbide;Dianhydro-D-glucitol;Isobide;Ismotic;Hydronol;Devicoran;NSC 40725;(+)-D-Isosorbide;1,4:3,6-dianhydro-D-Sorbitol	Chemical Name :	(3R,3aR,6S,6aR)-Hexahydrofuro[3,2-b]furan-3,6-diol

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	31.22
TPSA :	58.92 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) :	-8.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.27
Log Po/w (XLOGP3) :	-1.35
Log Po/w (WLOGP) :	-1.49
Log Po/w (MLOGP) :	-1.52
Log Po/w (SILICOS-IT) :	-0.4
Consensus Log Po/w :	-0.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.1
Solubility :	186.0 mg/ml ; 1.27 mol/l
Class :	Highly soluble
Log S (Ali) :	0.61
Solubility :	599.0 mg/ml ; 4.1 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.07
Solubility :	1730.0 mg/ml ; 11.8 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.38

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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