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

Introduction

CAS No. :	5399-87-1	MDL No. :	MFCD00005738
Formula :	C10H11ClN4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XHRJGHCQQPETRH-KQYNXXCUSA-N
M.W :	286.67	Pubchem ID :	93003
Synonyms :	6-Chloropurine riboside;NSC 4910	Chemical Name :	(2R,3R,4S,5R)-2-(6-Chloro-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

Physicochemical Properties

Num. heavy atoms :	19
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 :	63.28
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) :	-7.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	0.26
Log Po/w (WLOGP) :	-1.23
Log Po/w (MLOGP) :	-2.06
Log Po/w (SILICOS-IT) :	-1.01
Consensus Log Po/w :	-0.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.0
Solubility :	2.87 mg/ml ; 0.01 mol/l
Class :	Very soluble
Log S (Ali) :	-2.2
Solubility :	1.79 mg/ml ; 0.00624 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.56
Solubility :	79.0 mg/ml ; 0.275 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.71

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

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