((2R,3S,4S,5R,6S)-6-((5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy)-3,4,5-trihydroxyt

Introduction

CAS No. :	20316-62-5	MDL No. :	MFCD00017454
Formula :	C30H26O13	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DVGGLGXQSFURLP-VWMSDXGPSA-N
M.W :	594.52	Pubchem ID :	5320686
Synonyms :	Kaempferol 3-O-β-D-Glucopyranoside-6-p-coumaril ester;Kaempferol 3-O-β-D-(6''-E-p-coumaroyl)-glucopyranoside	Chemical Name :	((2R,3S,4S,5R,6S)-6-((5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl (E)-3-(4-hydroxyphenyl)acrylate

Physicochemical Properties

Num. heavy atoms :	43
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.2
Num. rotatable bonds :	8
Num. H-bond acceptors :	13.0
Num. H-bond donors :	7.0
Molar Refractivity :	149.51
TPSA :	216.58 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) :	-8.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	2.47
Log Po/w (WLOGP) :	1.62
Log Po/w (MLOGP) :	-1.04
Log Po/w (SILICOS-IT) :	1.56
Consensus Log Po/w :	1.46

Druglikeness

Lipinski :	3.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-4.93
Solubility :	0.00694 mg/ml ; 0.0000117 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.66
Solubility :	0.000129 mg/ml ; 0.000000218 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.23
Solubility :	0.0353 mg/ml ; 0.0000593 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.96

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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