1-((2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-fluoropyrimidine-2,4(1H,3H)-

Introduction

CAS No. :	316-46-1	MDL No. :	MFCD00036832
Formula :	C9H11FN2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FHIDNBAQOFJWCA-UAKXSSHOSA-N
M.W :	262.19	Pubchem ID :	9427
Synonyms :		Chemical Name :	1-((2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-fluoropyrimidine-2,4(1H,3H)-dione

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 :	4.0
Molar Refractivity :	54.23
TPSA :	124.78 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) :	-9.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.45
Log Po/w (XLOGP3) :	-2.39
Log Po/w (WLOGP) :	-2.62
Log Po/w (MLOGP) :	-1.82
Log Po/w (SILICOS-IT) :	-0.95
Consensus Log Po/w :	-1.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.07
Solubility :	221.0 mg/ml ; 0.842 mol/l
Class :	Very soluble
Log S (Ali) :	0.31
Solubility :	534.0 mg/ml ; 2.03 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.47
Solubility :	770.0 mg/ml ; 2.94 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.89

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine