7-Hydroxy-6-methoxy-8-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)

Introduction

CAS No. :	524-30-1	MDL No. :	MFCD00010093
Formula :	C16H18O10	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CRSFLLTWRCYNNX-QBNNUVSCSA-N
M.W :	370.31	Pubchem ID :	5273568
Synonyms :	Fraxoside;Fraxetol 8-glucoside;Fraxetin-8-O-glucoside	Chemical Name :	7-Hydroxy-6-methoxy-8-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2H-chromen-2-one

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.44
Num. rotatable bonds :	4
Num. H-bond acceptors :	10.0
Num. H-bond donors :	5.0
Molar Refractivity :	85.14
TPSA :	159.05 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-9.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	-0.63
Log Po/w (WLOGP) :	-1.31
Log Po/w (MLOGP) :	-1.73
Log Po/w (SILICOS-IT) :	-0.66
Consensus Log Po/w :	-0.56

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	6.44 mg/ml ; 0.0174 mol/l
Class :	Very soluble
Log S (Ali) :	-2.24
Solubility :	2.14 mg/ml ; 0.00579 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.93
Solubility :	43.3 mg/ml ; 0.117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.03

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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