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

Introduction

CAS No. :	13276-52-3	MDL No. :	MFCD03411342
Formula :	C10H10Cl2N4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HJXWZGVMHDPCRS-UUOKFMHZSA-N
M.W :	321.12	Pubchem ID :	22791353
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
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 :	68.29
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) :	-7.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	0.94
Log Po/w (WLOGP) :	-0.58
Log Po/w (MLOGP) :	-1.51
Log Po/w (SILICOS-IT) :	-0.37
Consensus Log Po/w :	0.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.62
Solubility :	0.763 mg/ml ; 0.00238 mol/l
Class :	Soluble
Log S (Ali) :	-2.91
Solubility :	0.395 mg/ml ; 0.00123 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.16
Solubility :	22.3 mg/ml ; 0.0693 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.77

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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