(2R,3R,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-ol

Introduction

CAS No. :	64183-27-3	MDL No. :	MFCD09750859
Formula :	C10H12FN5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZGYYPTJWJBEXBC-QYYRPYCUSA-N
M.W :	269.23	Pubchem ID :	100253
Synonyms :	2'-Fluoro-2'-deoxyadenosine	Chemical Name :	(2R,3R,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-ol

Physicochemical Properties

Num. heavy atoms :	19
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 :	61.56
TPSA :	119.31 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) :	-7.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.96
Log Po/w (XLOGP3) :	-0.02
Log Po/w (WLOGP) :	-0.9
Log Po/w (MLOGP) :	-1.39
Log Po/w (SILICOS-IT) :	-1.47
Consensus Log Po/w :	-0.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	5.19 mg/ml ; 0.0193 mol/l
Class :	Very soluble
Log S (Ali) :	-2.04
Solubility :	2.48 mg/ml ; 0.00921 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.45
Solubility :	96.6 mg/ml ; 0.359 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.91

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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