4-Amino-5-fluoro-1-((2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl)pyrimidin-2(1H)-one

Introduction

CAS No. :	143491-57-0	MDL No. :	MFCD00870151
Formula :	C8H10FN3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XQSPYNMVSIKCOC-NTSWFWBYSA-N
M.W :	247.25	Pubchem ID :	60877
Synonyms :	BW1592;BW 524W91;Emtriva.;DRG-0208;dOTFC;Coviracil;524W91;2-FTC;FTC	Chemical Name :	4-Amino-5-fluoro-1-((2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl)pyrimidin-2(1H)-one

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.27
TPSA :	115.67 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) :	-8.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	-0.62
Log Po/w (WLOGP) :	-0.35
Log Po/w (MLOGP) :	-0.19
Log Po/w (SILICOS-IT) :	-0.04
Consensus Log Po/w :	0.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.13
Solubility :	18.4 mg/ml ; 0.0745 mol/l
Class :	Very soluble
Log S (Ali) :	-1.34
Solubility :	11.4 mg/ml ; 0.046 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.71
Solubility :	48.1 mg/ml ; 0.195 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.67

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:

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