(2R,3R,4S,5R)-2-(6-((2-Hydroxyethyl)amino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

Introduction

CAS No. :	4338-48-1	MDL No. :	MFCD00056977
Formula :	C12H17N5O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BBOCDRLDMQHWJP-WOUKDFQISA-N
M.W :	311.29	Pubchem ID :	96124
Synonyms :		Chemical Name :	(2R,3R,4S,5R)-2-(6-((2-Hydroxyethyl)amino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.58
Num. rotatable bonds :	5
Num. H-bond acceptors :	8.0
Num. H-bond donors :	5.0
Molar Refractivity :	73.54
TPSA :	145.78 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) :	-8.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.41
Log Po/w (XLOGP3) :	-1.07
Log Po/w (WLOGP) :	-2.67
Log Po/w (MLOGP) :	-2.11
Log Po/w (SILICOS-IT) :	-2.22
Consensus Log Po/w :	-1.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.07
Solubility :	26.6 mg/ml ; 0.0854 mol/l
Class :	Very soluble
Log S (Ali) :	-1.5
Solubility :	9.79 mg/ml ; 0.0315 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.22
Solubility :	188.0 mg/ml ; 0.604 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.15

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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