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

Introduction

CAS No. :	123318-82-1	MDL No. :	MFCD00871077
Formula :	C10H11ClFN5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WDDPHFBMKLOVOX-AYQXTPAHSA-N
M.W :	303.68	Pubchem ID :	119182
Synonyms :	Clolar;Evoltra;Clolar. Abbreviation: CAFdA.;Clofarabine, US brand names: Clofarex;C1-F-Ara-A	Chemical Name :	(2R,3R,4S,5R)-5-(6-Amino-2-chloro-9H-purin-9-yl)-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-ol

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 :	66.57
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) :	-7.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	0.66
Log Po/w (WLOGP) :	-0.25
Log Po/w (MLOGP) :	-0.84
Log Po/w (SILICOS-IT) :	-0.82
Consensus Log Po/w :	0.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	1.39 mg/ml ; 0.00458 mol/l
Class :	Soluble
Log S (Ali) :	-2.74
Solubility :	0.551 mg/ml ; 0.00181 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.05
Solubility :	27.2 mg/ml ; 0.0895 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.93

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P301+P310	UN#:	2811
Hazard Statements:	H300	Packing Group:	Ⅲ
GHS Pictogram:

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