3-Methoxy-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzal

Introduction

CAS No. :	494-08-6	MDL No. :	MFCD00210591
Formula :	C14H18O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LPRNQMUKVDHCFX-RKQHYHRCSA-N
M.W :	314.29	Pubchem ID :	6452133
Synonyms :	Vanillin 4-O-β-D-Glucoside	Chemical Name :	3-Methoxy-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzaldehyde

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	72.47
TPSA :	125.68 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) :	-9.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	-1.58
Log Po/w (WLOGP) :	-1.31
Log Po/w (MLOGP) :	-1.83
Log Po/w (SILICOS-IT) :	-0.49
Consensus Log Po/w :	-0.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.67
Solubility :	68.0 mg/ml ; 0.216 mol/l
Class :	Very soluble
Log S (Ali) :	-0.55
Solubility :	88.4 mg/ml ; 0.281 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.28
Solubility :	166.0 mg/ml ; 0.527 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.2

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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