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

Introduction

CAS No. :	2341-22-2	MDL No. :	MFCD00210953
Formula :	C9H12FN3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	STRZQWQNZQMHQR-UAKXSSHOSA-N
M.W :	261.21	Pubchem ID :	16861
Synonyms :		Chemical Name :	4-Amino-1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-fluoropyrimidin-2(1H)-one

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 :	55.81
TPSA :	130.83 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) :	-9.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.18
Log Po/w (XLOGP3) :	-2.07
Log Po/w (WLOGP) :	-2.32
Log Po/w (MLOGP) :	-1.87
Log Po/w (SILICOS-IT) :	-1.81
Consensus Log Po/w :	-1.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.27
Solubility :	140.0 mg/ml ; 0.537 mol/l
Class :	Very soluble
Log S (Ali) :	-0.15
Solubility :	185.0 mg/ml ; 0.707 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.73
Solubility :	1420.0 mg/ml ; 5.42 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.97

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

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