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

Introduction

CAS No. :	15465-92-6	MDL No. :	MFCD28579842
Formula :	C11H13ClN4O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	316.70	Pubchem ID :	-
Synonyms :		Chemical Name :	(2R,3R,4S,5R)-2-(2-Chloro-6-methoxy-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.55
Num. rotatable bonds :	3
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	69.77
TPSA :	122.75 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) :	-8.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	0.28
Log Po/w (WLOGP) :	-1.22
Log Po/w (MLOGP) :	-1.88
Log Po/w (SILICOS-IT) :	-1.0
Consensus Log Po/w :	-0.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	2.52 mg/ml ; 0.00796 mol/l
Class :	Soluble
Log S (Ali) :	-2.42
Solubility :	1.21 mg/ml ; 0.00381 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.67
Solubility :	67.2 mg/ml ; 0.212 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.04

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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