rel-(1R,2R,3S,4S,5R,6S)-7-Oxabicyclo[4.1.0]heptane-2,3,4,5-tetraol

Introduction

CAS No. :	6090-95-5	MDL No. :	MFCD00077326
Formula :	C6H10O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZHMWOVGZCINIHW-FTYOSCRSSA-N
M.W :	162.14	Pubchem ID :	119054
Synonyms :	D,L-1,2-Anhydro-myo-inositol;specific inhibitor of glucocerebrosidase in cultured cells;CBE;Activity: Inhibits alpha-glucosidase activity	Chemical Name :	rel-(1R,2R,3S,4S,5R,6S)-7-Oxabicyclo[4.1.0]heptane-2,3,4,5-tetraol

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	32.46
TPSA :	93.45 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.62
Log Po/w (XLOGP3) :	-2.71
Log Po/w (WLOGP) :	-2.79
Log Po/w (MLOGP) :	-2.35
Log Po/w (SILICOS-IT) :	-1.65
Consensus Log Po/w :	-1.77

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.86
Solubility :	1180.0 mg/ml ; 7.28 mol/l
Class :	Highly soluble
Log S (Ali) :	1.3
Solubility :	3220.0 mg/ml ; 19.9 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	2.41
Solubility :	41900.0 mg/ml ; 258.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.84

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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