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

Introduction

CAS No. :	204512-90-3	MDL No. :	MFCD08690887
Formula :	C14H19N5O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OESBDSFYJMDRJY-BAYCTPFLSA-N
M.W :	337.33	Pubchem ID :	158795
Synonyms :	CVT-510	Chemical Name :	(2R,3S,4R,5R)-2-(Hydroxymethyl)-5-(6-(((R)-tetrahydrofuran-3-yl)amino)-9H-purin-9-yl)tetrahydrofuran-3,4-diol

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.64
Num. rotatable bonds :	4
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	80.97
TPSA :	134.78 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) :	-8.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	-0.34
Log Po/w (WLOGP) :	-1.88
Log Po/w (MLOGP) :	-2.38
Log Po/w (SILICOS-IT) :	-1.72
Consensus Log Po/w :	-0.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.73
Solubility :	6.27 mg/ml ; 0.0186 mol/l
Class :	Very soluble
Log S (Ali) :	-2.03
Solubility :	3.16 mg/ml ; 0.00936 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.59
Solubility :	87.1 mg/ml ; 0.258 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.41

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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