2-(((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzaldehyde

Introduction

CAS No. :	618-65-5	MDL No. :	MFCD00006589
Formula :	C13H16O7	Boiling Point :	-
Linear Structure Formula :	(C5H5O(OH)3CH2OH)OC6H4CHO	InChI Key :	BGOFCVIGEYGEOF-UJPOAAIJSA-N
M.W :	284.26	Pubchem ID :	101799
Synonyms :		Chemical Name :	2-(((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzaldehyde

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	65.97
TPSA :	116.45 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) :	-8.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.25
Log Po/w (XLOGP3) :	-1.09
Log Po/w (WLOGP) :	-1.32
Log Po/w (MLOGP) :	-1.57
Log Po/w (SILICOS-IT) :	-0.55
Consensus Log Po/w :	-0.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.87
Solubility :	38.0 mg/ml ; 0.134 mol/l
Class :	Very soluble
Log S (Ali) :	-0.87
Solubility :	38.7 mg/ml ; 0.136 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.16
Solubility :	195.0 mg/ml ; 0.687 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.17

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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