2-Amino-9-((2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)tetrahydrofuran-2-yl)-3H-pur

Introduction

CAS No. :	473278-54-5	MDL No. :	MFCD02682962
Formula :	C13H19N5O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DLLBJSLIKOKFHE-WOUKDFQISA-N
M.W :	341.32	Pubchem ID :	135544588
Synonyms :	2'-O-MOE-rG	Chemical Name :	2-Amino-9-((2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)tetrahydrofuran-2-yl)-3H-purin-6(9H)-one

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.62
Num. rotatable bonds :	6
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	80.93
TPSA :	157.74 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.81
Log Po/w (XLOGP3) :	-1.5
Log Po/w (WLOGP) :	-2.33
Log Po/w (MLOGP) :	-2.27
Log Po/w (SILICOS-IT) :	-1.47
Consensus Log Po/w :	-1.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.89
Solubility :	43.7 mg/ml ; 0.128 mol/l
Class :	Very soluble
Log S (Ali) :	-1.31
Solubility :	16.8 mg/ml ; 0.0493 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.72
Solubility :	65.6 mg/ml ; 0.192 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.28

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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