(3R,4R)-4-(3,4-Dimethoxybenzyl)-3-(3-methoxy-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)

Introduction

CAS No. :	20362-31-6	MDL No. :	MFCD00870630
Formula :	C27H34O11	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XOJVHLIYNSOZOO-SWOBOCGESA-N
M.W :	534.55	Pubchem ID :	100528
Synonyms :	Arctii;NSC 315527;Arctigenin-4-glucoside	Chemical Name :	(3R,4R)-4-(3,4-Dimethoxybenzyl)-3-(3-methoxy-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzyl)dihydrofuran-2(3H)-one

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.52
Num. rotatable bonds :	10
Num. H-bond acceptors :	11.0
Num. H-bond donors :	4.0
Molar Refractivity :	132.72
TPSA :	153.37 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 :	Yes
Log Kp (skin permeation) :	-8.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	0.47
Log Po/w (MLOGP) :	-0.11
Log Po/w (SILICOS-IT) :	1.93
Consensus Log Po/w :	1.36

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-3.85
Solubility :	0.0756 mg/ml ; 0.000141 mol/l
Class :	Soluble
Log S (Ali) :	-4.62
Solubility :	0.0129 mg/ml ; 0.000024 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.99
Solubility :	0.0551 mg/ml ; 0.000103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.59

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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