(3R,4S,5S,6R)-2-(3-Hydroxy-5-methylphenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol

Introduction

CAS No. :	21082-33-7	MDL No. :	MFCD06794970
Formula :	C13H18O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YTXIGTCAQNODGD-HENWMNBSSA-N
M.W :	286.28	Pubchem ID :	70700401
Synonyms :	Sakakin	Chemical Name :	(3R,4S,5S,6R)-2-(3-Hydroxy-5-methylphenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	5.0
Molar Refractivity :	67.58
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) :	-8.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.24
Log Po/w (XLOGP3) :	-0.46
Log Po/w (WLOGP) :	-1.12
Log Po/w (MLOGP) :	-1.21
Log Po/w (SILICOS-IT) :	-0.72
Consensus Log Po/w :	-0.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.35
Solubility :	12.8 mg/ml ; 0.0448 mol/l
Class :	Very soluble
Log S (Ali) :	-1.59
Solubility :	7.43 mg/ml ; 0.026 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.03
Solubility :	270.0 mg/ml ; 0.942 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.28

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

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