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

Introduction

CAS No. :	21679-14-1	MDL No. :	MFCD00132942
Formula :	C10H12FN5O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	285.23	Pubchem ID :	-
Synonyms :	F-ara-A;NSC 118218;HSDB 6964;Fludarabinum	Chemical Name :	(2R,3S,4S,5R)-2-(6-Amino-2-fluoro-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	62.63
TPSA :	139.54 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) :	-8.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.03
Log Po/w (XLOGP3) :	-0.8
Log Po/w (WLOGP) :	-1.74
Log Po/w (MLOGP) :	-2.71
Log Po/w (SILICOS-IT) :	-1.94
Consensus Log Po/w :	-1.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.31
Solubility :	14.1 mg/ml ; 0.0495 mol/l
Class :	Very soluble
Log S (Ali) :	-1.65
Solubility :	6.37 mg/ml ; 0.0223 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.14
Solubility :	389.0 mg/ml ; 1.36 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.0

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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