4-Amino-1-((2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-o

Introduction

CAS No. :	95058-81-4	MDL No. :	MFCD00869720
Formula :	C9H11F2N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SDUQYLNIPVEERB-QPPQHZFASA-N
M.W :	263.20	Pubchem ID :	60750
Synonyms :	LY 188011;DDFC;NSC 613327	Chemical Name :	4-Amino-1-((2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	2
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	54.83
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) :	-8.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.61
Log Po/w (XLOGP3) :	-1.46
Log Po/w (WLOGP) :	-0.76
Log Po/w (MLOGP) :	-1.61
Log Po/w (SILICOS-IT) :	-0.94
Consensus Log Po/w :	-0.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.67
Solubility :	56.7 mg/ml ; 0.215 mol/l
Class :	Very soluble
Log S (Ali) :	-0.36
Solubility :	115.0 mg/ml ; 0.438 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.34
Solubility :	121.0 mg/ml ; 0.459 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.71

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P202-P201-P264-P280-P302+P352-P308+P313-P337+P313-P305+P351+P338-P362+P364-P332+P313-P405	UN#:	N/A
Hazard Statements:	H315-H319-H361	Packing Group:	N/A
GHS Pictogram:

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