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

Introduction

CAS No. :	121032-29-9	MDL No. :	MFCD00871078
Formula :	C11H15N5O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IXOXBSCIXZEQEQ-UHTZMRCNSA-N
M.W :	297.27	Pubchem ID :	3011155
Synonyms :	506U78;GW 506U78;NS-686673;NSC-686673;Arranon, 506U78, GW506U78;Nelzarabine	Chemical Name :	(2R,3S,4S,5R)-2-(2-Amino-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 :	4.0
Molar Refractivity :	69.17
TPSA :	148.77 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) :	-8.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.04
Log Po/w (XLOGP3) :	-1.03
Log Po/w (WLOGP) :	-2.29
Log Po/w (MLOGP) :	-2.53
Log Po/w (SILICOS-IT) :	-2.36
Consensus Log Po/w :	-1.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.15
Solubility :	20.9 mg/ml ; 0.0703 mol/l
Class :	Very soluble
Log S (Ali) :	-1.61
Solubility :	7.36 mg/ml ; 0.0247 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.29
Solubility :	582.0 mg/ml ; 1.96 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.12

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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