(2R,3S,4S,5R,6R)-2-(Hydroxymethyl)-6-(4-hydroxyphenoxy)tetrahydro-2H-pyran-3,4,5-triol

Introduction

CAS No. :	84380-01-8	MDL No. :	MFCD09838262
Formula :	C12H16O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BJRNKVDFDLYUGJ-ZIQFBCGOSA-N
M.W :	272.25	Pubchem ID :	158637
Synonyms :	4-Hydroxyphenyl α-D-glucopyranoside;α-Arbutin;4-Hydroxyphenyl α-Glucopyranoside;4'-Hydroxyphenyl α-Glucoside;Hydroquinone O-α-D-Glucopyranoside;Hydroquinone α-Glucoside;4-hydroxyphenyl-D-lucopyranoside;alpha-Arbutoside	Chemical Name :	(2R,3S,4S,5R,6R)-2-(Hydroxymethyl)-6-(4-hydroxyphenoxy)tetrahydro-2H-pyran-3,4,5-triol

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	5.0
Molar Refractivity :	62.61
TPSA :	119.61 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) :	-8.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	-1.35
Log Po/w (WLOGP) :	-1.43
Log Po/w (MLOGP) :	-1.49
Log Po/w (SILICOS-IT) :	-1.22
Consensus Log Po/w :	-0.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.71
Solubility :	52.7 mg/ml ; 0.194 mol/l
Class :	Very soluble
Log S (Ali) :	-0.66
Solubility :	59.3 mg/ml ; 0.218 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.36
Solubility :	618.0 mg/ml ; 2.27 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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