4291-63-8 (2R,3S,5R)-5-(6-Amino-2-chloro-9H-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol

Introduction

CAS No. :	4291-63-8	MDL No. :
Formula :	C10H12ClN5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PTOAARAWEBMLNO-KVQBGUIXSA-N
M.W :	285.69	Pubchem ID :	20279
Synonyms :	2-Chloro-2′-deoxyadenosine;CldAdo;* 2chlorodeoxyadenosine.;2CdA. Code name: RWJ26251. Chemical structure names: * 2chloro2deoxyadenosine;Leustatine. Abbreviations: 2CDA;Cladribina. US brand name: Leustatin. Foreign brand names: Leustat;NSC 105014;Jk 6251;​2-Chlorodeoxyadenosine;RWJ 26251;2CdA	Chemical Name :	(2R,3S,5R)-5-(6-Amino-2-chloro-9H-purin-9-yl)-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 :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	66.52
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) :	-8.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.15
Log Po/w (XLOGP3) :	0.02
Log Po/w (WLOGP) :	-0.61
Log Po/w (MLOGP) :	-1.79
Log Po/w (SILICOS-IT) :	-0.84
Consensus Log Po/w :	-0.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	4.11 mg/ml ; 0.0144 mol/l
Class :	Very soluble
Log S (Ali) :	-2.08
Solubility :	2.39 mg/ml ; 0.00837 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.01
Solubility :	28.2 mg/ml ; 0.0986 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.65

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P260-P264-P270-P280-P301+P310+P330-P308+P313-P405-P501	UN#:	2811
Hazard Statements:	H301-H341-H361-H372	Packing Group:	Ⅲ
GHS Pictogram:

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