7-(((2S,3R,4S,5S,6R)-3-(((2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-4,5-dih

Introduction

CAS No. :	26544-34-3	MDL No. :	MFCD00016941
Formula :	C26H28O14	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	564.49	Pubchem ID :	-
Synonyms :	Apigenin 7-apisoylglucoside;Apigenin 7-O-apioglucoside	Chemical Name :	7-(((2S,3R,4S,5S,6R)-3-(((2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.42
Num. rotatable bonds :	7
Num. H-bond acceptors :	14.0
Num. H-bond donors :	8.0
Molar Refractivity :	132.56
TPSA :	228.97 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-10.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	-0.36
Log Po/w (WLOGP) :	-1.49
Log Po/w (MLOGP) :	-3.16
Log Po/w (SILICOS-IT) :	-0.72
Consensus Log Po/w :	-0.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.638 mg/ml ; 0.00113 mol/l
Class :	Soluble
Log S (Ali) :	-3.99
Solubility :	0.0583 mg/ml ; 0.000103 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.92
Solubility :	6.83 mg/ml ; 0.0121 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	6.08

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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