2-Amino-9-((2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1H-purin-6(9H)-on

Introduction

CAS No. :	123402-21-1	MDL No. :	MFCD09263707
Formula :	C10H12FN5O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VDOWHLFGBWKXJC-DXTOWSMRSA-N
M.W :	285.23	Pubchem ID :	135532713
Synonyms :		Chemical Name :	2-Amino-9-((2R,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1H-purin-6(9H)-one

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 :	4.0
Molar Refractivity :	64.39
TPSA :	139.28 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) :	-9.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.16
Log Po/w (XLOGP3) :	-1.41
Log Po/w (WLOGP) :	-1.61
Log Po/w (MLOGP) :	-1.03
Log Po/w (SILICOS-IT) :	-1.32
Consensus Log Po/w :	-1.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.92
Solubility :	34.2 mg/ml ; 0.12 mol/l
Class :	Very soluble
Log S (Ali) :	-1.01
Solubility :	27.7 mg/ml ; 0.0971 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.35
Solubility :	128.0 mg/ml ; 0.45 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.94

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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