(2R,3R,4R)-3,4-Bis(benzyloxy)-2-((benzyloxy)methyl)-5-methoxytetrahydrofuran

Introduction

CAS No. :	64363-77-5	MDL No. :	MFCD23704947
Formula :	C27H30O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DJVKHGGGJZLGII-YGENNMJRSA-N
M.W :	434.52	Pubchem ID :	11015594
Synonyms :		Chemical Name :	(2R,3R,4R)-3,4-Bis(benzyloxy)-2-((benzyloxy)methyl)-5-methoxytetrahydrofuran

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.33
Num. rotatable bonds :	11
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	122.15
TPSA :	46.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.62
Log Po/w (XLOGP3) :	4.11
Log Po/w (WLOGP) :	4.29
Log Po/w (MLOGP) :	2.56
Log Po/w (SILICOS-IT) :	4.83
Consensus Log Po/w :	3.88

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.81
Solubility :	0.00667 mg/ml ; 0.0000154 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.79
Solubility :	0.00712 mg/ml ; 0.0000164 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.22
Solubility :	0.00000264 mg/ml ; 0.0000000061 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.93

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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