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

Introduction

CAS No. :	56632-83-8	MDL No. :	MFCD07374399
Formula :	C9H12FN3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NVZFZMCNALTPBY-PXBUCIJWSA-N
M.W :	245.21	Pubchem ID :	151382
Synonyms :		Chemical Name :	4-Amino-1-((2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	54.74
TPSA :	110.6 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) :	-8.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.74
Log Po/w (XLOGP3) :	-1.1
Log Po/w (WLOGP) :	-1.48
Log Po/w (MLOGP) :	-1.35
Log Po/w (SILICOS-IT) :	-1.35
Consensus Log Po/w :	-0.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.8
Solubility :	39.2 mg/ml ; 0.16 mol/l
Class :	Very soluble
Log S (Ali) :	-0.73
Solubility :	45.4 mg/ml ; 0.185 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.16
Solubility :	351.0 mg/ml ; 1.43 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.87

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

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