9-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-6-ol

Introduction

CAS No. :	890-38-0	MDL No. :
Formula :	C10H12N4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VGONTNSXDCQUGY-RRKCRQDMSA-N
M.W :	252.23	Pubchem ID :	135398593
Synonyms :	Guanine deoxyriboside;Deoxyinosine	Chemical Name :	9-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-6-ol

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	59.13
TPSA :	113.52 Ų

Pharmacokinetics

GI absorption :	High
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) :	-9.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.92
Log Po/w (XLOGP3) :	-1.71
Log Po/w (WLOGP) :	-1.15
Log Po/w (MLOGP) :	-1.54
Log Po/w (SILICOS-IT) :	-1.24
Consensus Log Po/w :	-0.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.56
Solubility :	68.8 mg/ml ; 0.273 mol/l
Class :	Very soluble
Log S (Ali) :	-0.16
Solubility :	174.0 mg/ml ; 0.691 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.18
Solubility :	165.0 mg/ml ; 0.655 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.55

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

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