1-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-(trifluoromethyl)pyrimidine-2,4(1H,

Introduction

CAS No. :	70-00-8	MDL No. :
Formula :	C10H11F3N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VSQQQLOSPVPRAZ-RRKCRQDMSA-N
M.W :	296.20	Pubchem ID :	6256
Synonyms :	Trifluorothymidine;TFT;2-Deoxy-5-trifluoromethyluridine;FTD ;Viroptic;NSC 529182;NSC 75520;5-Trifluorothymidine	Chemical Name :	1-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-(trifluoromethyl)pyrimidine-2,4(1H,3H)-dione

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	3
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	58.11
TPSA :	104.55 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) :	-8.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.11
Log Po/w (XLOGP3) :	-0.46
Log Po/w (WLOGP) :	0.02
Log Po/w (MLOGP) :	-0.45
Log Po/w (SILICOS-IT) :	0.55
Consensus Log Po/w :	0.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.41
Solubility :	11.5 mg/ml ; 0.0388 mol/l
Class :	Very soluble
Log S (Ali) :	-1.27
Solubility :	15.9 mg/ml ; 0.0538 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.93
Solubility :	34.6 mg/ml ; 0.117 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:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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