4-Amino-1-((2R,3R,4S,5R)-3,4-dihydroxy-5-methyltetrahydrofuran-2-yl)-5-fluoropyrimidin-2(1H)-one

Introduction

CAS No. :	66335-38-4	MDL No. :	MFCD07369278
Formula :	C9H12FN3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YSNABXSEHNLERR-ZIYNGMLESA-N
M.W :	245.21	Pubchem ID :	10037499
Synonyms :	5'-DFCR;5-Fluoro-5'-deoxycytidine	Chemical Name :	4-Amino-1-((2R,3R,4S,5R)-3,4-dihydroxy-5-methyltetrahydrofuran-2-yl)-5-fluoropyrimidin-2(1H)-one

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	54.64
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) :	-8.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.86
Log Po/w (XLOGP3) :	-1.57
Log Po/w (WLOGP) :	-1.29
Log Po/w (MLOGP) :	-1.08
Log Po/w (SILICOS-IT) :	-1.22
Consensus Log Po/w :	-0.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.57
Solubility :	66.6 mg/ml ; 0.271 mol/l
Class :	Very soluble
Log S (Ali) :	-0.24
Solubility :	140.0 mg/ml ; 0.569 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.17
Solubility :	366.0 mg/ml ; 1.49 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.88

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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