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

Introduction

CAS No. :	110505-76-5	MDL No. :	MFCD28343180
Formula :	C17H19N5O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CMTVBCOBYCGDJR-LSCFUAHRSA-N
M.W :	373.36	Pubchem ID :	10044853
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.35
Num. rotatable bonds :	5
Num. H-bond acceptors :	8.0
Num. H-bond donors :	5.0
Molar Refractivity :	94.09
TPSA :	145.78 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) :	-8.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	0.75
Log Po/w (WLOGP) :	-0.91
Log Po/w (MLOGP) :	-1.61
Log Po/w (SILICOS-IT) :	-1.09
Consensus Log Po/w :	-0.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.731 mg/ml ; 0.00196 mol/l
Class :	Soluble
Log S (Ali) :	-3.39
Solubility :	0.152 mg/ml ; 0.000407 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.29
Solubility :	1.91 mg/ml ; 0.00512 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.17

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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