4,4'-((1S,3aR,4S,6aR)-Hexahydrofuro[3,4-c]furan-1,4-diyl)bis(2-methoxyphenol)

Introduction

CAS No. :	487-36-5	MDL No. :	MFCD07784516
Formula :	C20H22O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HGXBRUKMWQGOIE-AFHBHXEDSA-N
M.W :	358.39	Pubchem ID :	73399
Synonyms :	NSC 35444;(+)-Pinoresinol;(+)-Pinoresinol, NSC 35444	Chemical Name :	4,4'-((1S,3aR,4S,6aR)-Hexahydrofuro[3,4-c]furan-1,4-diyl)bis(2-methoxyphenol)

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	94.9
TPSA :	77.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	2.28
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	2.66
Consensus Log Po/w :	2.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.58
Solubility :	0.0952 mg/ml ; 0.000266 mol/l
Class :	Soluble
Log S (Ali) :	-3.54
Solubility :	0.103 mg/ml ; 0.000287 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.19
Solubility :	0.0229 mg/ml ; 0.000064 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.99

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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