(3R,4R)-4-(3,4-Dimethoxybenzyl)-3-(4-hydroxy-3-methoxybenzyl)dihydrofuran-2(3H)-one

Introduction

CAS No. :	7770-78-7	MDL No. :	MFCD00870597
Formula :	C21H24O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NQWVSMVXKMHKTF-JKSUJKDBSA-N
M.W :	372.41	Pubchem ID :	64981
Synonyms :	(-)-Arctigenin	Chemical Name :	(3R,4R)-4-(3,4-Dimethoxybenzyl)-3-(4-hydroxy-3-methoxybenzyl)dihydrofuran-2(3H)-one

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	100.6
TPSA :	74.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.64
Log Po/w (XLOGP3) :	3.59
Log Po/w (WLOGP) :	2.99
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	3.99
Consensus Log Po/w :	3.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.28
Solubility :	0.0197 mg/ml ; 0.0000528 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.84
Solubility :	0.00544 mg/ml ; 0.0000146 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.75
Solubility :	0.000656 mg/ml ; 0.00000176 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.43

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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