(1S,3aR,4S,6aR)-1,4-Bis(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan

Introduction

CAS No. :	607-80-7	MDL No. :	MFCD00216134
Formula :	C20H18O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PEYUIKBAABKQKQ-AFHBHXEDSA-N
M.W :	354.35	Pubchem ID :	72307
Synonyms :	Fagarol;Fsesamin;Sezamin;Episesamin;Asarinin;AI3-00811	Chemical Name :	(1S,3aR,4S,6aR)-1,4-Bis(benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	90.0
TPSA :	55.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.46
Log Po/w (XLOGP3) :	2.68
Log Po/w (WLOGP) :	2.57
Log Po/w (MLOGP) :	1.98
Log Po/w (SILICOS-IT) :	3.25
Consensus Log Po/w :	2.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.93
Solubility :	0.0412 mg/ml ; 0.000116 mol/l
Class :	Soluble
Log S (Ali) :	-3.5
Solubility :	0.113 mg/ml ; 0.00032 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.6
Solubility :	0.00898 mg/ml ; 0.0000254 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.12

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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