N-(9-((2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-6-oxo-6,9-dihydro-1H-purin-

Introduction

CAS No. :	132628-16-1	MDL No. :	MFCD06657651
Formula :	C18H19N5O6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	401.37	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	8.0
Num. H-bond donors :	5.0
Molar Refractivity :	99.89
TPSA :	162.59 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) :	-8.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.28
Log Po/w (XLOGP3) :	-0.11
Log Po/w (WLOGP) :	-1.6
Log Po/w (MLOGP) :	-1.33
Log Po/w (SILICOS-IT) :	-0.54
Consensus Log Po/w :	-0.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	2.28 mg/ml ; 0.00568 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.565 mg/ml ; 0.00141 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.7
Solubility :	0.803 mg/ml ; 0.002 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.36

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

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