2-Amino-9-((2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxytetrahydrofuran-2-yl)-1H-purin-6(9H)-o

Introduction

CAS No. :	2140-71-8	MDL No. :	MFCD00057053
Formula :	C11H15N5O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OVYNGSFVYRPRCG-KQYNXXCUSA-N
M.W :	297.27	Pubchem ID :	135406950
Synonyms :		Chemical Name :	2-Amino-9-((2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxytetrahydrofuran-2-yl)-1H-purin-6(9H)-one

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.55
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	70.23
TPSA :	148.51 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) :	-9.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.49
Log Po/w (XLOGP3) :	-1.35
Log Po/w (WLOGP) :	-2.35
Log Po/w (MLOGP) :	-2.47
Log Po/w (SILICOS-IT) :	-1.74
Consensus Log Po/w :	-1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.95
Solubility :	33.2 mg/ml ; 0.112 mol/l
Class :	Very soluble
Log S (Ali) :	-1.27
Solubility :	16.0 mg/ml ; 0.0538 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.19
Solubility :	192.0 mg/ml ; 0.646 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.99

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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