(1S,3aR,4S,6aR)-1-(3,4-Dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan

Introduction

CAS No. :	31008-18-1	MDL No. :	MFCD07783722
Formula :	C23H28O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MFIHSKBTNZNJIK-RZTYQLBFSA-N
M.W :	416.46	Pubchem ID :	169234
Synonyms :	(+)-Magnolin	Chemical Name :	(1S,3aR,4S,6aR)-1-(3,4-Dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.48
Num. rotatable bonds :	7
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	110.33
TPSA :	64.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.01
Log Po/w (XLOGP3) :	2.91
Log Po/w (WLOGP) :	3.16
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	3.8
Consensus Log Po/w :	3.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.09
Solubility :	0.0339 mg/ml ; 0.0000814 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.93
Solubility :	0.0492 mg/ml ; 0.000118 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.68
Solubility :	0.000872 mg/ml ; 0.00000209 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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