(2R,3R,4R,5R)-2-(4-Amino-5-fluoro-2-oxopyrimidin-1(2H)-yl)-5-methyltetrahydrofuran-3,4-diyl diacetat

Introduction

CAS No. :	161599-46-8	MDL No. :	MFCD07369302
Formula :	C13H16FN3O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NWJBWNIUGNXJGO-RPULLILYSA-N
M.W :	329.28	Pubchem ID :	11809635
Synonyms :	2',3'-Di-O-acetyl-5'-deoxy-5-fluoro-D-cytidine	Chemical Name :	(2R,3R,4R,5R)-2-(4-Amino-5-fluoro-2-oxopyrimidin-1(2H)-yl)-5-methyltetrahydrofuran-3,4-diyl diacetate

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	5
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.12
TPSA :	122.74 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) :	-8.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	-0.67
Log Po/w (WLOGP) :	-0.15
Log Po/w (MLOGP) :	-0.47
Log Po/w (SILICOS-IT) :	-0.38
Consensus Log Po/w :	-0.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.32
Solubility :	15.7 mg/ml ; 0.0476 mol/l
Class :	Very soluble
Log S (Ali) :	-1.43
Solubility :	12.1 mg/ml ; 0.0369 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.1
Solubility :	26.3 mg/ml ; 0.08 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.32

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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