(3R,4R,5R)-3,4-Bis(benzyloxy)-5-((benzyloxy)methyl)dihydrofuran-2(3H)-one

Introduction

CAS No. :	55094-52-5	MDL No. :	MFCD08703966
Formula :	C26H26O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LDHBSABBBAUMCZ-UBFVSLLYSA-N
M.W :	418.48	Pubchem ID :	11004289
Synonyms :		Chemical Name :	(3R,4R,5R)-3,4-Bis(benzyloxy)-5-((benzyloxy)methyl)dihydrofuran-2(3H)-one

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.27
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	116.46
TPSA :	53.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.63
Log Po/w (XLOGP3) :	4.13
Log Po/w (WLOGP) :	3.84
Log Po/w (MLOGP) :	2.69
Log Po/w (SILICOS-IT) :	4.87
Consensus Log Po/w :	3.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.81
Solubility :	0.00654 mg/ml ; 0.0000156 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.97
Solubility :	0.00448 mg/ml ; 0.0000107 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.22
Solubility :	0.0000025 mg/ml ; 0.000000006 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.33

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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