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

Introduction

CAS No. :	2096-10-8	MDL No. :	MFCD00053556
Formula :	C10H14N6O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZDTFMPXQUSBYRL-UUOKFMHZSA-N
M.W :	282.26	Pubchem ID :	72200
Synonyms :		Chemical Name :	(2R,3R,4S,5R)-2-(2,6-Diamino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	7.0
Num. H-bond donors :	5.0
Molar Refractivity :	67.08
TPSA :	165.56 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) :	-9.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.98
Log Po/w (XLOGP3) :	-1.68
Log Po/w (WLOGP) :	-2.71
Log Po/w (MLOGP) :	-2.82
Log Po/w (SILICOS-IT) :	-3.08
Consensus Log Po/w :	-2.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.73
Solubility :	52.2 mg/ml ; 0.185 mol/l
Class :	Very soluble
Log S (Ali) :	-1.28
Solubility :	14.7 mg/ml ; 0.0519 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.77
Solubility :	1670.0 mg/ml ; 5.92 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.97

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

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