4-((1S,3aR,4R,6aR)-4-(3,4-Dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl)-2-methoxyphenol

Introduction

CAS No. :	487-39-8	MDL No. :	MFCD01075148
Formula :	C21H24O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CPJKKWDCUOOTEW-YJPXFSGGSA-N
M.W :	372.41	Pubchem ID :	3083590
Synonyms :	(+)-Phillygenin;Epipinoresinol methyl ether;Sylvatesmin;Phillygenol	Chemical Name :	4-((1S,3aR,4R,6aR)-4-(3,4-Dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl)-2-methoxyphenol

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.43
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	99.37
TPSA :	66.38 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) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.45
Log Po/w (XLOGP3) :	2.61
Log Po/w (WLOGP) :	2.84
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	3.19
Consensus Log Po/w :	2.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.79
Solubility :	0.0601 mg/ml ; 0.000161 mol/l
Class :	Soluble
Log S (Ali) :	-3.65
Solubility :	0.0827 mg/ml ; 0.000222 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.89
Solubility :	0.00484 mg/ml ; 0.000013 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.11

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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